Molecule SMILES: ON=C1C2C3OC1C23O
Rotational constants A, B, C (GHz): 3.26344, 1.30378, 1.17594
Dipole moment mu (Debye): 2.0093
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1045.0698
Zero-point vibrational energy (Hartree): 0.099424
Internal energy at 0 K (Hartree): -473.684079
Internal energy at 298.15 K (Hartree): -473.676644
Enthalpy at 298.15 K (Hartree): -473.6757
Free energy at 298.15 K (Hartree): -473.715918
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1362.482681304
Atomization energy at 298.15 K (kcal/mol): -1370.26002785
Atomization enthalpy at 298.15 K (kcal/mol): -1377.963955843
Atomization free energy at 298.15 K (kcal/mol): -1265.814292345