Molecule SMILES: CN=C1OCC(O)C1C
Rotational constants A, B, C (GHz): 3.27273, 1.14432, 0.93626
Dipole moment mu (Debye): 2.9866
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1298.9645
Zero-point vibrational energy (Hartree): 0.170184
Internal energy at 0 K (Hartree): -440.300167
Internal energy at 298.15 K (Hartree): -440.290366
Enthalpy at 298.15 K (Hartree): -440.289422
Free energy at 298.15 K (Hartree): -440.33533
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1884.731439117
Atomization energy at 298.15 K (kcal/mol): -1896.356043342
Atomization enthalpy at 298.15 K (kcal/mol): -1907.617947365
Atomization free energy at 298.15 K (kcal/mol): -1750.29202843