Molecule SMILES: CC1C=C(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.27604, 1.5211, 1.00388
Dipole moment mu (Debye): 3.1019
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1252.1821
Zero-point vibrational energy (Hartree): 0.181629
Internal energy at 0 K (Hartree): -387.146492
Internal energy at 298.15 K (Hartree): -387.136821
Enthalpy at 298.15 K (Hartree): -387.135877
Free energy at 298.15 K (Hartree): -387.181075
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -2073.5790176491
Atomization energy at 298.15 K (kcal/mol): -2086.1750058061
Atomization enthalpy at 298.15 K (kcal/mol): -2098.029905834
Atomization free energy at 298.15 K (kcal/mol): -1932.6543014471