Molecule SMILES: Cc1c(c(on1)C)C=O
Rotational constants A, B, C (GHz): 2.28989, 1.6526, 0.97137
Dipole moment mu (Debye): 2.6995
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1167.0176
Zero-point vibrational energy (Hartree): 0.122539
Internal energy at 0 K (Hartree): -437.914958
Internal energy at 298.15 K (Hartree): -437.906072
Enthalpy at 298.15 K (Hartree): -437.905128
Free energy at 298.15 K (Hartree): -437.948947
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1643.6945645641
Atomization energy at 298.15 K (kcal/mol): -1652.339128548
Atomization enthalpy at 298.15 K (kcal/mol): -1661.229048551
Atomization free energy at 298.15 K (kcal/mol): -1535.260381855