Molecule SMILES: COC(C)C(CO)C=O
Rotational constants A, B, C (GHz): 1.92908, 1.18775, 0.81117
Dipole moment mu (Debye): 2.5653
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1458.6631
Zero-point vibrational energy (Hartree): 0.178521
Internal energy at 0 K (Hartree): -461.354575
Internal energy at 298.15 K (Hartree): -461.3434
Enthalpy at 298.15 K (Hartree): -461.342456
Free energy at 298.15 K (Hartree): -461.391696
Heat capacity at 298.15 K (cal/mol K): 38.655
Atomization energy at 0 K (kcal/mol): -1930.8012673701
Atomization energy at 298.15 K (kcal/mol): -1942.4522269731
Atomization enthalpy at 298.15 K (kcal/mol): -1954.307127001
Atomization free energy at 298.15 K (kcal/mol): -1790.9571216661