Molecule SMILES: CC1C(O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.3237, 1.55255, 1.12422
Dipole moment mu (Debye): 4.1788
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1125.1097
Zero-point vibrational energy (Hartree): 0.159478
Internal energy at 0 K (Hartree): -423.063946
Internal energy at 298.15 K (Hartree): -423.055213
Enthalpy at 298.15 K (Hartree): -423.054269
Free energy at 298.15 K (Hartree): -423.097059
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1885.4474268861
Atomization energy at 298.15 K (kcal/mol): -1896.854285488
Atomization enthalpy at 298.15 K (kcal/mol): -1907.523193506
Atomization free energy at 298.15 K (kcal/mol): -1756.715210554