Molecule SMILES: CC1C=CCC2COC12
Rotational constants A, B, C (GHz): 2.33176, 1.82748, 1.24791
Dipole moment mu (Debye): 1.7362
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1082.8122
Zero-point vibrational energy (Hartree): 0.184396
Internal energy at 0 K (Hartree): -387.091082
Internal energy at 298.15 K (Hartree): -387.082979
Enthalpy at 298.15 K (Hartree): -387.082035
Free energy at 298.15 K (Hartree): -387.123632
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -2038.808743959
Atomization energy at 298.15 K (kcal/mol): -2052.3886662281
Atomization enthalpy at 298.15 K (kcal/mol): -2064.243566256
Atomization free energy at 298.15 K (kcal/mol): -1896.6083019601