Molecule SMILES: CC1CC(O)(C=O)C1C
Rotational constants A, B, C (GHz): 1.92672, 1.47074, 1.36589
Dipole moment mu (Debye): 1.5168
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1142.0491
Zero-point vibrational energy (Hartree): 0.179637
Internal energy at 0 K (Hartree): -424.229999
Internal energy at 298.15 K (Hartree): -424.22001
Enthalpy at 298.15 K (Hartree): -424.219066
Free energy at 298.15 K (Hartree): -424.264424
Heat capacity at 298.15 K (cal/mol K): 37.364
Atomization energy at 0 K (kcal/mol): -1989.3045589491
Atomization energy at 298.15 K (kcal/mol): -2001.700371735
Atomization enthalpy at 298.15 K (kcal/mol): -2013.5552717631
Atomization free energy at 298.15 K (kcal/mol): -1848.024672653