Molecule SMILES: CC1CC=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.14551, 1.76743, 1.21182
Dipole moment mu (Debye): 5.4167
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1063.3017
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -421.8715
Internal energy at 298.15 K (Hartree): -421.863198
Enthalpy at 298.15 K (Hartree): -421.862254
Free energy at 298.15 K (Hartree): -421.904691
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1765.0284497861
Atomization energy at 298.15 K (kcal/mol): -1774.9286592791
Atomization enthalpy at 298.15 K (kcal/mol): -1784.4115752871
Atomization free energy at 298.15 K (kcal/mol): -1649.7161409281