Molecule SMILES: CC1OCC=CC=C1C
Rotational constants A, B, C (GHz): 2.37736, 1.59072, 1.02087
Dipole moment mu (Debye): 0.9375
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1218.3451
Zero-point vibrational energy (Hartree): 0.182586
Internal energy at 0 K (Hartree): -387.100453
Internal energy at 298.15 K (Hartree): -387.091564
Enthalpy at 298.15 K (Hartree): -387.09062
Free energy at 298.15 K (Hartree): -387.133733
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -2044.6891307981
Atomization energy at 298.15 K (kcal/mol): -2057.775830993
Atomization enthalpy at 298.15 K (kcal/mol): -2069.630731021
Atomization free energy at 298.15 K (kcal/mol): -1902.946770369