Molecule SMILES: [O-]C(=O)C1C2CCC1[NH2+]2
Rotational constants A, B, C (GHz): 2.99366, 1.4634, 1.37185
Dipole moment mu (Debye): 12.6738
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1002.2116
Zero-point vibrational energy (Hartree): 0.1506
Internal energy at 0 K (Hartree): -439.046692
Internal energy at 298.15 K (Hartree): -439.039275
Enthalpy at 298.15 K (Hartree): -439.03833
Free energy at 298.15 K (Hartree): -439.07902
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1726.0162152561
Atomization energy at 298.15 K (kcal/mol): -1737.359695449
Atomization enthalpy at 298.15 K (kcal/mol): -1747.434979953
Atomization free energy at 298.15 K (kcal/mol): -1603.1687783261