Molecule SMILES: C1C2OC1C21C2CN1C2
Rotational constants A, B, C (GHz): 3.89253, 1.46877, 1.46049
Dipole moment mu (Debye): 3.3357
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 964.6351
Zero-point vibrational energy (Hartree): 0.149019
Internal energy at 0 K (Hartree): -401.783523
Internal energy at 298.15 K (Hartree): -401.777066
Enthalpy at 298.15 K (Hartree): -401.776122
Free energy at 298.15 K (Hartree): -401.814095
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1697.5511519981
Atomization energy at 298.15 K (kcal/mol): -1709.49766834
Atomization enthalpy at 298.15 K (kcal/mol): -1719.573580353
Atomization free energy at 298.15 K (kcal/mol): -1573.857832936