Molecule SMILES: [O-]C(=O)C1[NH2+]CC2OC12
Rotational constants A, B, C (GHz): 3.28803, 1.345, 1.20502
Dipole moment mu (Debye): 5.9998
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1042.5057
Zero-point vibrational energy (Hartree): 0.12589
Internal energy at 0 K (Hartree): -475.036159
Internal energy at 298.15 K (Hartree): -475.028744
Enthalpy at 298.15 K (Hartree): -475.0278
Free energy at 298.15 K (Hartree): -475.068622
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1583.0734301101
Atomization energy at 298.15 K (kcal/mol): -1592.6404323241
Atomization enthalpy at 298.15 K (kcal/mol): -1601.530352327
Atomization free energy at 298.15 K (kcal/mol): -1473.425644995