Molecule SMILES: O=C1C2CCC1C21CN1
Rotational constants A, B, C (GHz): 2.61353, 1.71143, 1.36253
Dipole moment mu (Debye): 2.3573
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 994.584
Zero-point vibrational energy (Hartree): 0.149726
Internal energy at 0 K (Hartree): -401.918651
Internal energy at 298.15 K (Hartree): -401.91137
Enthalpy at 298.15 K (Hartree): -401.910426
Free energy at 298.15 K (Hartree): -401.950233
Heat capacity at 298.15 K (cal/mol K): 29.101
Atomization energy at 0 K (kcal/mol): -1782.3451881501
Atomization energy at 298.15 K (kcal/mol): -1793.7746370761
Atomization enthalpy at 298.15 K (kcal/mol): -1803.850549089
Atomization free energy at 298.15 K (kcal/mol): -1659.2856531781