Molecule SMILES: COCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.19482, 0.82775, 0.73693
Dipole moment mu (Debye): 3.2313
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1580.9299
Zero-point vibrational energy (Hartree): 0.155907
Internal energy at 0 K (Hartree): -460.136168
Internal energy at 298.15 K (Hartree): -460.126132
Enthalpy at 298.15 K (Hartree): -460.125188
Free energy at 298.15 K (Hartree): -460.173218
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1794.0915291211
Atomization energy at 298.15 K (kcal/mol): -1804.680115987
Atomization enthalpy at 298.15 K (kcal/mol): -1815.349024005
Atomization free energy at 298.15 K (kcal/mol): -1667.5737920501