Molecule SMILES: CC1C2C=CC(C)C12O
Rotational constants A, B, C (GHz): 1.83008, 1.73191, 1.54937
Dipole moment mu (Debye): 1.3401
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1073.3724
Zero-point vibrational energy (Hartree): 0.18192
Internal energy at 0 K (Hartree): -387.086876
Internal energy at 298.15 K (Hartree): -387.077856
Enthalpy at 298.15 K (Hartree): -387.076912
Free energy at 298.15 K (Hartree): -387.119669
Heat capacity at 298.15 K (cal/mol K): 35.575
Atomization energy at 0 K (kcal/mol): -2036.1694411051
Atomization energy at 298.15 K (kcal/mol): -2049.1739376211
Atomization enthalpy at 298.15 K (kcal/mol): -2061.028837649
Atomization free energy at 298.15 K (kcal/mol): -1894.1214837931