Molecule SMILES: C1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 4.77039, 2.5324, 1.74913
Dipole moment mu (Debye): 3.6663
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 710.3459
Zero-point vibrational energy (Hartree): 0.127016
Internal energy at 0 K (Hartree): -308.561301
Internal energy at 298.15 K (Hartree): -308.555191
Enthalpy at 298.15 K (Hartree): -308.554247
Free energy at 298.15 K (Hartree): -308.591213
Heat capacity at 298.15 K (cal/mol K): 23.302
Atomization energy at 0 K (kcal/mol): -1514.747740154
Atomization energy at 298.15 K (kcal/mol): -1524.245716378
Atomization enthalpy at 298.15 K (kcal/mol): -1532.543895394
Atomization free energy at 298.15 K (kcal/mol): -1415.888089767