Molecule SMILES: [O-]C(=O)C1[NH2+]CC2CC12
Rotational constants A, B, C (GHz): 3.15238, 1.32251, 1.17919
Dipole moment mu (Debye): 5.1944
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1088.9595
Zero-point vibrational energy (Hartree): 0.150543
Internal energy at 0 K (Hartree): -439.113212
Internal energy at 298.15 K (Hartree): -439.105678
Enthalpy at 298.15 K (Hartree): -439.104734
Free energy at 298.15 K (Hartree): -439.145499
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1767.758113936
Atomization energy at 298.15 K (kcal/mol): -1779.028175576
Atomization enthalpy at 298.15 K (kcal/mol): -1789.104087589
Atomization free energy at 298.15 K (kcal/mol): -1644.884949137