Molecule SMILES: [O-]C(=O)C1C[NH2+]C2CC12
Rotational constants A, B, C (GHz): 2.83244, 1.48096, 1.34737
Dipole moment mu (Debye): 5.7837
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1014.9673
Zero-point vibrational energy (Hartree): 0.150743
Internal energy at 0 K (Hartree): -439.101532
Internal energy at 298.15 K (Hartree): -439.09424
Enthalpy at 298.15 K (Hartree): -439.093296
Free energy at 298.15 K (Hartree): -439.133278
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1760.4288088161
Atomization energy at 298.15 K (kcal/mol): -1771.850727634
Atomization enthalpy at 298.15 K (kcal/mol): -1781.926639647
Atomization free energy at 298.15 K (kcal/mol): -1637.2161616481