Molecule SMILES: OCC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.51799, 1.25718, 1.1288
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1059.9647
Zero-point vibrational energy (Hartree): 0.128988
Internal energy at 0 K (Hartree): -420.876078
Internal energy at 298.15 K (Hartree): -420.868042
Enthalpy at 298.15 K (Hartree): -420.867098
Free energy at 298.15 K (Hartree): -420.908717
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1535.0733841731
Atomization energy at 298.15 K (kcal/mol): -1544.250703298
Atomization enthalpy at 298.15 K (kcal/mol): -1553.14125081
Atomization free energy at 298.15 K (kcal/mol): -1428.2857850801