Molecule SMILES: Cc1c(cc[nH]1)C=O
Rotational constants A, B, C (GHz): 3.32598, 1.86729, 1.20487
Dipole moment mu (Debye): 5.6823
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 950.8882
Zero-point vibrational energy (Hartree): 0.119495
Internal energy at 0 K (Hartree): -362.723781
Internal energy at 298.15 K (Hartree): -362.716119
Enthalpy at 298.15 K (Hartree): -362.715175
Free energy at 298.15 K (Hartree): -362.757118
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1564.253180182
Atomization energy at 298.15 K (kcal/mol): -1572.777262438
Atomization enthalpy at 298.15 K (kcal/mol): -1581.074813945
Atomization free energy at 298.15 K (kcal/mol): -1464.793003682