Molecule SMILES: CC1CCC2=COC=C12
Rotational constants A, B, C (GHz): 2.87736, 1.55751, 1.0601
Dipole moment mu (Debye): 1.1976
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1136.1628
Zero-point vibrational energy (Hartree): 0.16197
Internal energy at 0 K (Hartree): -385.931812
Internal energy at 298.15 K (Hartree): -385.924253
Enthalpy at 298.15 K (Hartree): -385.923309
Free energy at 298.15 K (Hartree): -385.963724
Heat capacity at 298.15 K (cal/mol K): 30.0
Atomization energy at 0 K (kcal/mol): -1939.208005443
Atomization energy at 298.15 K (kcal/mol): -1951.3521871201
Atomization enthalpy at 298.15 K (kcal/mol): -1962.021095138
Atomization free energy at 298.15 K (kcal/mol): -1809.9781744741