Molecule SMILES: ON=C1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.36642, 1.48124, 1.26208
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1000.2084
Zero-point vibrational energy (Hartree): 0.125394
Internal energy at 0 K (Hartree): -437.804783
Internal energy at 298.15 K (Hartree): -437.797736
Enthalpy at 298.15 K (Hartree): -437.796792
Free energy at 298.15 K (Hartree): -437.836261
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1574.558760489
Atomization energy at 298.15 K (kcal/mol): -1584.357313524
Atomization enthalpy at 298.15 K (kcal/mol): -1593.247233527
Atomization free energy at 298.15 K (kcal/mol): -1464.548902681