Molecule SMILES: CC1CC1(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.9184, 1.50761, 1.00398
Dipole moment mu (Debye): 3.7788
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1272.3544
Zero-point vibrational energy (Hartree): 0.18055
Internal energy at 0 K (Hartree): -424.237254
Internal energy at 298.15 K (Hartree): -424.227173
Enthalpy at 298.15 K (Hartree): -424.226229
Free energy at 298.15 K (Hartree): -424.272083
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -1993.8571367441
Atomization energy at 298.15 K (kcal/mol): -2006.1952187021
Atomization enthalpy at 298.15 K (kcal/mol): -2018.05011873
Atomization free energy at 298.15 K (kcal/mol): -1852.8307640841