Molecule SMILES: N=COC1CC1
Rotational constants A, B, C (GHz): 12.91115, 1.97178, 1.85558
Dipole moment mu (Debye): 3.3988
Isotropic polarizability alpha (Bohr^3): 52.29
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 666.8787
Zero-point vibrational energy (Hartree): 0.107686
Internal energy at 0 K (Hartree): -286.46722
Internal energy at 298.15 K (Hartree): -286.46095
Enthalpy at 298.15 K (Hartree): -286.460006
Free energy at 298.15 K (Hartree): -286.497552
Heat capacity at 298.15 K (cal/mol K): 21.614
Atomization energy at 0 K (kcal/mol): -1210.954945529
Atomization energy at 298.15 K (kcal/mol): -1218.574159807
Atomization enthalpy at 298.15 K (kcal/mol): -1225.686974322
Atomization free energy at 298.15 K (kcal/mol): -1127.863341294