Molecule SMILES: COCC1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 2.81657, 1.13541, 0.98018
Dipole moment mu (Debye): 3.0573
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1269.3085
Zero-point vibrational energy (Hartree): 0.157022
Internal energy at 0 K (Hartree): -460.18621
Internal energy at 298.15 K (Hartree): -460.176715
Enthalpy at 298.15 K (Hartree): -460.175771
Free energy at 298.15 K (Hartree): -460.221021
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1825.4933344991
Atomization energy at 298.15 K (kcal/mol): -1836.421403734
Atomization enthalpy at 298.15 K (kcal/mol): -1847.090311752
Atomization free energy at 298.15 K (kcal/mol): -1697.5706047771