Molecule SMILES: COC(=O)CC=O
Rotational constants A, B, C (GHz): 7.58711, 1.33223, 1.21832
Dipole moment mu (Debye): 2.9146
Isotropic polarizability alpha (Bohr^3): 51.96
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 939.3653
Zero-point vibrational energy (Hartree): 0.099054
Internal energy at 0 K (Hartree): -381.630205
Internal energy at 298.15 K (Hartree): -381.622324
Enthalpy at 298.15 K (Hartree): -381.621379
Free energy at 298.15 K (Hartree): -381.663568
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1284.976534678
Atomization energy at 298.15 K (kcal/mol): -1291.584831957
Atomization enthalpy at 298.15 K (kcal/mol): -1298.696391454
Atomization free energy at 298.15 K (kcal/mol): -1201.141332278