Molecule SMILES: CC(=O)C1OC2CC1C2
Rotational constants A, B, C (GHz): 3.46068, 1.28695, 1.19859
Dipole moment mu (Debye): 3.3445
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1115.4258
Zero-point vibrational energy (Hartree): 0.159307
Internal energy at 0 K (Hartree): -423.02057
Internal energy at 298.15 K (Hartree): -423.012541
Enthalpy at 298.15 K (Hartree): -423.011597
Free energy at 298.15 K (Hartree): -423.053605
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1858.2285965021
Atomization energy at 298.15 K (kcal/mol): -1870.0772214401
Atomization enthalpy at 298.15 K (kcal/mol): -1880.746129458
Atomization free energy at 298.15 K (kcal/mol): -1729.447434468