Molecule SMILES: CC(=O)C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.05681, 1.40015, 1.11677
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1134.0015
Zero-point vibrational energy (Hartree): 0.159056
Internal energy at 0 K (Hartree): -385.916081
Internal energy at 298.15 K (Hartree): -385.907754
Enthalpy at 298.15 K (Hartree): -385.90681
Free energy at 298.15 K (Hartree): -385.949192
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1929.3366613641
Atomization energy at 298.15 K (kcal/mol): -1940.998916129
Atomization enthalpy at 298.15 K (kcal/mol): -1951.667824147
Atomization free energy at 298.15 K (kcal/mol): -1800.859213686