Molecule SMILES: OC12COCC1CC2=O
Rotational constants A, B, C (GHz): 2.71081, 1.59576, 1.31696
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 997.7148
Zero-point vibrational energy (Hartree): 0.135985
Internal energy at 0 K (Hartree): -458.969465
Internal energy at 298.15 K (Hartree): -458.961639
Enthalpy at 298.15 K (Hartree): -458.960695
Free energy at 298.15 K (Hartree): -459.001715
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1689.8265162081
Atomization energy at 298.15 K (kcal/mol): -1700.024792476
Atomization enthalpy at 298.15 K (kcal/mol): -1709.507708484
Atomization free energy at 298.15 K (kcal/mol): -1573.667697709