Molecule SMILES: C1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 4.46379, 2.6302, 1.80077
Dipole moment mu (Debye): 2.7361
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 701.2872
Zero-point vibrational energy (Hartree): 0.126398
Internal energy at 0 K (Hartree): -308.555419
Internal energy at 298.15 K (Hartree): -308.549155
Enthalpy at 298.15 K (Hartree): -308.548211
Free energy at 298.15 K (Hartree): -308.58569
Heat capacity at 298.15 K (cal/mol K): 23.581
Atomization energy at 0 K (kcal/mol): -1511.056732216
Atomization energy at 298.15 K (kcal/mol): -1520.458072054
Atomization enthalpy at 298.15 K (kcal/mol): -1528.75625107
Atomization free energy at 298.15 K (kcal/mol): -1412.42235756