Molecule SMILES: ON=C1C2OC2CC1O
Rotational constants A, B, C (GHz): 2.83539, 1.4969, 1.13938
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1055.7204
Zero-point vibrational energy (Hartree): 0.124063
Internal energy at 0 K (Hartree): -474.962701
Internal energy at 298.15 K (Hartree): -474.954799
Enthalpy at 298.15 K (Hartree): -474.953855
Free energy at 298.15 K (Hartree): -474.995284
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1536.977873988
Atomization energy at 298.15 K (kcal/mol): -1546.239279319
Atomization enthalpy at 298.15 K (kcal/mol): -1555.129199322
Atomization free energy at 298.15 K (kcal/mol): -1427.405389953