Molecule SMILES: ON=C1COCC11CO1
Rotational constants A, B, C (GHz): 2.34406, 1.60282, 1.03676
Dipole moment mu (Debye): 1.0656
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1115.564
Zero-point vibrational energy (Hartree): 0.123389
Internal energy at 0 K (Hartree): -474.950185
Internal energy at 298.15 K (Hartree): -474.942085
Enthalpy at 298.15 K (Hartree): -474.941141
Free energy at 298.15 K (Hartree): -474.983193
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1529.123971344
Atomization energy at 298.15 K (kcal/mol): -1538.261129893
Atomization enthalpy at 298.15 K (kcal/mol): -1547.151049896
Atomization free energy at 298.15 K (kcal/mol): -1419.818178634