Molecule SMILES: CC(O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.1182, 1.41922, 1.29878
Dipole moment mu (Debye): 1.5142
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1000.4965
Zero-point vibrational energy (Hartree): 0.15289
Internal energy at 0 K (Hartree): -384.86118
Internal energy at 298.15 K (Hartree): -384.853398
Enthalpy at 298.15 K (Hartree): -384.852454
Free energy at 298.15 K (Hartree): -384.89345
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1662.05798794
Atomization energy at 298.15 K (kcal/mol): -1673.172427348
Atomization enthalpy at 298.15 K (kcal/mol): -1683.24896687
Atomization free energy at 298.15 K (kcal/mol): -1541.923899926