Molecule SMILES: ON=C1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.65638, 1.40757, 1.22587
Dipole moment mu (Debye): 1.9305
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1017.3537
Zero-point vibrational energy (Hartree): 0.124968
Internal energy at 0 K (Hartree): -437.780895
Internal energy at 298.15 K (Hartree): -437.773934
Enthalpy at 298.15 K (Hartree): -437.77299
Free energy at 298.15 K (Hartree): -437.812295
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1559.568825497
Atomization energy at 298.15 K (kcal/mol): -1569.4213443061
Atomization enthalpy at 298.15 K (kcal/mol): -1578.311264309
Atomization free energy at 298.15 K (kcal/mol): -1449.510021987