Molecule SMILES: CC1C2C(O)C2C1(C)C
Rotational constants A, B, C (GHz): 2.12986, 1.50649, 1.38577
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1139.8836
Zero-point vibrational energy (Hartree): 0.204482
Internal energy at 0 K (Hartree): -388.264787
Internal energy at 298.15 K (Hartree): -388.25515
Enthalpy at 298.15 K (Hartree): -388.254206
Free energy at 298.15 K (Hartree): -388.298003
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -2147.4675748901
Atomization energy at 298.15 K (kcal/mol): -2161.8620038411
Atomization enthalpy at 298.15 K (kcal/mol): -2174.902895879
Atomization free energy at 298.15 K (kcal/mol): -1992.314092113