Molecule SMILES: CC1(CC1O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.76284, 1.21157, 0.97361
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1214.7487
Zero-point vibrational energy (Hartree): 0.132113
Internal energy at 0 K (Hartree): -458.962548
Internal energy at 298.15 K (Hartree): -458.952825
Enthalpy at 298.15 K (Hartree): -458.951881
Free energy at 298.15 K (Hartree): -458.997915
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1685.4860364551
Atomization energy at 298.15 K (kcal/mol): -1694.49392815
Atomization enthalpy at 298.15 K (kcal/mol): -1703.9768441581
Atomization free energy at 298.15 K (kcal/mol): -1571.283163509