Molecule SMILES: [O-]C(=O)C1[NH2+]C2CCC12
Rotational constants A, B, C (GHz): 3.13688, 1.29139, 1.23721
Dipole moment mu (Debye): 5.1361
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1080.6015
Zero-point vibrational energy (Hartree): 0.149631
Internal energy at 0 K (Hartree): -439.084166
Internal energy at 298.15 K (Hartree): -439.076532
Enthalpy at 298.15 K (Hartree): -439.075588
Free energy at 298.15 K (Hartree): -439.116846
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1749.531487522
Atomization energy at 298.15 K (kcal/mol): -1760.738798262
Atomization enthalpy at 298.15 K (kcal/mol): -1770.814710275
Atomization free energy at 298.15 K (kcal/mol): -1626.90493376