Molecule SMILES: [O-]C(=O)C1C[NH2+]CCO1
Rotational constants A, B, C (GHz): 3.28012, 1.18443, 0.91686
Dipole moment mu (Debye): 15.6602
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1239.2515
Zero-point vibrational energy (Hartree): 0.149489
Internal energy at 0 K (Hartree): -476.177733
Internal energy at 298.15 K (Hartree): -476.169522
Enthalpy at 298.15 K (Hartree): -476.168578
Free energy at 298.15 K (Hartree): -476.211413
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1671.5697693621
Atomization energy at 298.15 K (kcal/mol): -1682.4143799001
Atomization enthalpy at 298.15 K (kcal/mol): -1692.490291913
Atomization free energy at 298.15 K (kcal/mol): -1549.3147009281