Molecule SMILES: O=C1CC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.79038, 1.56729, 1.19542
Dipole moment mu (Debye): 1.8912
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1069.0197
Zero-point vibrational energy (Hartree): 0.147532
Internal energy at 0 K (Hartree): -401.90402
Internal energy at 298.15 K (Hartree): -401.896102
Enthalpy at 298.15 K (Hartree): -401.895158
Free energy at 298.15 K (Hartree): -401.936773
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1773.1641039711
Atomization energy at 298.15 K (kcal/mol): -1784.1938296641
Atomization enthalpy at 298.15 K (kcal/mol): -1794.269741677
Atomization free energy at 298.15 K (kcal/mol): -1650.8393820381