Molecule SMILES: ON=C1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.41709, 1.46592, 1.26083
Dipole moment mu (Debye): 1.8153
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 997.9061
Zero-point vibrational energy (Hartree): 0.125187
Internal energy at 0 K (Hartree): -437.80489
Internal energy at 298.15 K (Hartree): -437.797841
Enthalpy at 298.15 K (Hartree): -437.796897
Free energy at 298.15 K (Hartree): -437.836381
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1574.625903952
Atomization energy at 298.15 K (kcal/mol): -1584.4232019691
Atomization enthalpy at 298.15 K (kcal/mol): -1593.313121972
Atomization free energy at 298.15 K (kcal/mol): -1464.624203761