Molecule SMILES: CC1CC=CC2OC12C
Rotational constants A, B, C (GHz): 2.28517, 1.82596, 1.19489
Dipole moment mu (Debye): 1.7393
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1108.6298
Zero-point vibrational energy (Hartree): 0.182678
Internal energy at 0 K (Hartree): -387.099687
Internal energy at 298.15 K (Hartree): -387.09106
Enthalpy at 298.15 K (Hartree): -387.090116
Free energy at 298.15 K (Hartree): -387.132352
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -2044.2084589041
Atomization energy at 298.15 K (kcal/mol): -2057.4595664571
Atomization enthalpy at 298.15 K (kcal/mol): -2069.314466485
Atomization free energy at 298.15 K (kcal/mol): -1902.0801804401