Molecule SMILES: CCOC=O
Rotational constants A, B, C (GHz): 18.87188, 2.54729, 2.47133
Dipole moment mu (Debye): 4.0425
Isotropic polarizability alpha (Bohr^3): 40.48
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 510.9124
Zero-point vibrational energy (Hartree): 0.089832
Internal energy at 0 K (Hartree): -268.307873
Internal energy at 298.15 K (Hartree): -268.301991
Enthalpy at 298.15 K (Hartree): -268.301047
Free energy at 298.15 K (Hartree): -268.337439
Heat capacity at 298.15 K (cal/mol K): 18.727
Atomization energy at 0 K (kcal/mol): -1027.082258349
Atomization energy at 298.15 K (kcal/mol): -1033.167213122
Atomization enthalpy at 298.15 K (kcal/mol): -1039.094663136
Atomization free energy at 298.15 K (kcal/mol): -959.374664758