Molecule SMILES: OC(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.36526, 1.61084, 1.35324
Dipole moment mu (Debye): 1.8476
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 936.3545
Zero-point vibrational energy (Hartree): 0.127806
Internal energy at 0 K (Hartree): -420.861889
Internal energy at 298.15 K (Hartree): -420.853561
Enthalpy at 298.15 K (Hartree): -420.852617
Free energy at 298.15 K (Hartree): -420.89465
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1526.1696589721
Atomization energy at 298.15 K (kcal/mol): -1535.163745469
Atomization enthalpy at 298.15 K (kcal/mol): -1544.054292981
Atomization free energy at 298.15 K (kcal/mol): -1419.458615977