Molecule SMILES: CC1CC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.67239, 1.38534, 1.09071
Dipole moment mu (Debye): 4.1521
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1165.6158
Zero-point vibrational energy (Hartree): 0.160637
Internal energy at 0 K (Hartree): -385.923986
Internal energy at 298.15 K (Hartree): -385.915661
Enthalpy at 298.15 K (Hartree): -385.914717
Free energy at 298.15 K (Hartree): -385.957092
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1934.2971200091
Atomization energy at 298.15 K (kcal/mol): -1945.9606297921
Atomization enthalpy at 298.15 K (kcal/mol): -1956.62953781
Atomization free energy at 298.15 K (kcal/mol): -1805.8165347861