Molecule SMILES: OC1CC1(O)CC1CN1
Rotational constants A, B, C (GHz): 4.16152, 0.86255, 0.83472
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1439.2167
Zero-point vibrational energy (Hartree): 0.169672
Internal energy at 0 K (Hartree): -440.228614
Internal energy at 298.15 K (Hartree): -440.219165
Enthalpy at 298.15 K (Hartree): -440.218221
Free energy at 298.15 K (Hartree): -440.263427
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1839.8312876401
Atomization energy at 298.15 K (kcal/mol): -1851.676775033
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9386790561
Atomization free energy at 298.15 K (kcal/mol): -1705.172248803