Molecule SMILES: COCC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.33187, 0.78395, 0.73403
Dipole moment mu (Debye): 4.0706
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1594.6736
Zero-point vibrational energy (Hartree): 0.156491
Internal energy at 0 K (Hartree): -460.147502
Internal energy at 298.15 K (Hartree): -460.137844
Enthalpy at 298.15 K (Hartree): -460.1369
Free energy at 298.15 K (Hartree): -460.182915
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -1801.2037161271
Atomization energy at 298.15 K (kcal/mol): -1812.029501395
Atomization enthalpy at 298.15 K (kcal/mol): -1822.698409413
Atomization free energy at 298.15 K (kcal/mol): -1673.658746823