Molecule SMILES: COCC1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.81752, 0.97327, 0.87294
Dipole moment mu (Debye): 1.5586
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1402.7759
Zero-point vibrational energy (Hartree): 0.156578
Internal energy at 0 K (Hartree): -460.149771
Internal energy at 298.15 K (Hartree): -460.139937
Enthalpy at 298.15 K (Hartree): -460.138993
Free energy at 298.15 K (Hartree): -460.18523
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1802.6275340481
Atomization energy at 298.15 K (kcal/mol): -1813.342877732
Atomization enthalpy at 298.15 K (kcal/mol): -1824.0117857501
Atomization free energy at 298.15 K (kcal/mol): -1675.111430158