Molecule SMILES: CC1C=CC(C=O)C1C
Rotational constants A, B, C (GHz): 2.29561, 1.378, 1.1006
Dipole moment mu (Debye): 2.9553
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1207.4891
Zero-point vibrational energy (Hartree): 0.181776
Internal energy at 0 K (Hartree): -387.115404
Internal energy at 298.15 K (Hartree): -387.106087
Enthalpy at 298.15 K (Hartree): -387.105143
Free energy at 298.15 K (Hartree): -387.149693
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -2054.0710178571
Atomization energy at 298.15 K (kcal/mol): -2066.8891442001
Atomization enthalpy at 298.15 K (kcal/mol): -2078.744044228
Atomization free energy at 298.15 K (kcal/mol): -1912.9618140091