Molecule SMILES: O=CC12CCCC1N2
Rotational constants A, B, C (GHz): 3.92907, 1.70449, 1.43166
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 902.2649
Zero-point vibrational energy (Hartree): 0.14389
Internal energy at 0 K (Hartree): -363.868097
Internal energy at 298.15 K (Hartree): -363.86107
Enthalpy at 298.15 K (Hartree): -363.860126
Free energy at 298.15 K (Hartree): -363.899298
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1654.470149112
Atomization energy at 298.15 K (kcal/mol): -1665.1698050711
Atomization enthalpy at 298.15 K (kcal/mol): -1674.653348588
Atomization free energy at 298.15 K (kcal/mol): -1540.298651616