Molecule SMILES: CC1CC(CO)=CC1=O
Rotational constants A, B, C (GHz): 3.20798, 1.0344, 0.82018
Dipole moment mu (Debye): 5.2032
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1400.7619
Zero-point vibrational energy (Hartree): 0.158338
Internal energy at 0 K (Hartree): -423.066406
Internal energy at 298.15 K (Hartree): -423.057069
Enthalpy at 298.15 K (Hartree): -423.056125
Free energy at 298.15 K (Hartree): -423.101092
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1886.991099026
Atomization energy at 298.15 K (kcal/mol): -1898.0189421921
Atomization enthalpy at 298.15 K (kcal/mol): -1908.6878502101
Atomization free energy at 298.15 K (kcal/mol): -1759.2459543511