Molecule SMILES: CC1CC(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.873, 1.2351, 0.9839
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1203.4221
Zero-point vibrational energy (Hartree): 0.13482
Internal energy at 0 K (Hartree): -459.02301
Internal energy at 298.15 K (Hartree): -459.014391
Enthalpy at 298.15 K (Hartree): -459.013447
Free energy at 298.15 K (Hartree): -459.057101
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1723.4264856131
Atomization energy at 298.15 K (kcal/mol): -1733.127147244
Atomization enthalpy at 298.15 K (kcal/mol): -1742.610063252
Atomization free energy at 298.15 K (kcal/mol): -1608.422911183