Molecule SMILES: CC1(O)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.67832, 1.59259, 1.3353
Dipole moment mu (Debye): 3.6072
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 977.9841
Zero-point vibrational energy (Hartree): 0.126956
Internal energy at 0 K (Hartree): -420.861814
Internal energy at 298.15 K (Hartree): -420.852977
Enthalpy at 298.15 K (Hartree): -420.852033
Free energy at 298.15 K (Hartree): -420.894887
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1526.122595797
Atomization energy at 298.15 K (kcal/mol): -1534.797280213
Atomization enthalpy at 298.15 K (kcal/mol): -1543.687827725
Atomization free energy at 298.15 K (kcal/mol): -1419.60733561