Molecule SMILES: CC(=O)C1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.36058, 1.19714, 0.92863
Dipole moment mu (Debye): 1.9556
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1296.9612
Zero-point vibrational energy (Hartree): 0.155694
Internal energy at 0 K (Hartree): -423.044268
Internal energy at 298.15 K (Hartree): -423.034437
Enthalpy at 298.15 K (Hartree): -423.033493
Free energy at 298.15 K (Hartree): -423.080516
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1873.0993047841
Atomization energy at 298.15 K (kcal/mol): -1883.8171585041
Atomization enthalpy at 298.15 K (kcal/mol): -1894.486066522
Atomization free energy at 298.15 K (kcal/mol): -1746.3343291671