Molecule SMILES: CC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.36561, 1.74246, 1.20212
Dipole moment mu (Debye): 3.6742
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1004.1947
Zero-point vibrational energy (Hartree): 0.154782
Internal energy at 0 K (Hartree): -347.852155
Internal energy at 298.15 K (Hartree): -347.844614
Enthalpy at 298.15 K (Hartree): -347.84367
Free energy at 298.15 K (Hartree): -347.88384
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1793.070571978
Atomization energy at 298.15 K (kcal/mol): -1804.336868564
Atomization enthalpy at 298.15 K (kcal/mol): -1814.413408086
Atomization free energy at 298.15 K (kcal/mol): -1672.8254148711