Molecule SMILES: CC1C=CC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.5338, 1.36381, 1.10325
Dipole moment mu (Debye): 2.6291
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1146.0551
Zero-point vibrational energy (Hartree): 0.134234
Internal energy at 0 K (Hartree): -421.866789
Internal energy at 298.15 K (Hartree): -421.858116
Enthalpy at 298.15 K (Hartree): -421.857171
Free energy at 298.15 K (Hartree): -421.900958
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1762.0722548871
Atomization energy at 298.15 K (kcal/mol): -1771.7396585411
Atomization enthalpy at 298.15 K (kcal/mol): -1781.22194704
Atomization free energy at 298.15 K (kcal/mol): -1647.3736498311