Molecule SMILES: CN=COC1CC1C
Rotational constants A, B, C (GHz): 5.57026, 0.92811, 0.86407
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1398.3112
Zero-point vibrational energy (Hartree): 0.163342
Internal energy at 0 K (Hartree): -365.043783
Internal energy at 298.15 K (Hartree): -365.034569
Enthalpy at 298.15 K (Hartree): -365.033624
Free energy at 298.15 K (Hartree): -365.078348
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1764.372075372
Atomization energy at 298.15 K (kcal/mol): -1775.476474636
Atomization enthalpy at 298.15 K (kcal/mol): -1786.145382654
Atomization free energy at 298.15 K (kcal/mol): -1638.94055638