Molecule SMILES: CC1C2C(C)C1C2=O
Rotational constants A, B, C (GHz): 3.27768, 1.83468, 1.40066
Dipole moment mu (Debye): 3.232
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 938.4923
Zero-point vibrational energy (Hartree): 0.153196
Internal energy at 0 K (Hartree): -347.763512
Internal energy at 298.15 K (Hartree): -347.755427
Enthalpy at 298.15 K (Hartree): -347.754483
Free energy at 298.15 K (Hartree): -347.796218
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1737.446291691
Atomization energy at 298.15 K (kcal/mol): -1748.3712233811
Atomization enthalpy at 298.15 K (kcal/mol): -1758.447762903
Atomization free energy at 298.15 K (kcal/mol): -1617.8418212731