Molecule SMILES: CC1(CO)OC1(C)C=O
Rotational constants A, B, C (GHz): 2.55085, 1.2071, 0.96053
Dipole moment mu (Debye): 1.3897
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1269.7683
Zero-point vibrational energy (Hartree): 0.154894
Internal energy at 0 K (Hartree): -460.154504
Internal energy at 298.15 K (Hartree): -460.144177
Enthalpy at 298.15 K (Hartree): -460.143232
Free energy at 298.15 K (Hartree): -460.190016
Heat capacity at 298.15 K (cal/mol K): 36.843
Atomization energy at 0 K (kcal/mol): -1805.5975341451
Atomization energy at 298.15 K (kcal/mol): -1816.0035158921
Atomization enthalpy at 298.15 K (kcal/mol): -1826.6717964011
Atomization free energy at 298.15 K (kcal/mol): -1678.1146882321