Molecule SMILES: O=CC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.63005, 1.62956, 1.33752
Dipole moment mu (Debye): 2.3105
Isotropic polarizability alpha (Bohr^3): 57.45
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 901.0728
Zero-point vibrational energy (Hartree): 0.105583
Internal energy at 0 K (Hartree): -419.700088
Internal energy at 298.15 K (Hartree): -419.692741
Enthalpy at 298.15 K (Hartree): -419.691796
Free energy at 298.15 K (Hartree): -419.732697
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1424.9806951771
Atomization energy at 298.15 K (kcal/mol): -1432.8132625151
Atomization enthalpy at 298.15 K (kcal/mol): -1440.517190508
Atomization free energy at 298.15 K (kcal/mol): -1331.545232586