Molecule SMILES: COC(C)CC(O)C=O
Rotational constants A, B, C (GHz): 3.13756, 0.79501, 0.72924
Dipole moment mu (Debye): 2.1174
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1631.0512
Zero-point vibrational energy (Hartree): 0.178617
Internal energy at 0 K (Hartree): -461.365527
Internal energy at 298.15 K (Hartree): -461.354667
Enthalpy at 298.15 K (Hartree): -461.353723
Free energy at 298.15 K (Hartree): -461.402391
Heat capacity at 298.15 K (cal/mol K): 38.083
Atomization energy at 0 K (kcal/mol): -1937.6737459381
Atomization energy at 298.15 K (kcal/mol): -1949.522370876
Atomization enthalpy at 298.15 K (kcal/mol): -1961.377270904
Atomization free energy at 298.15 K (kcal/mol): -1797.6683304211