Molecule SMILES: COC1C(C)OC1=NC
Rotational constants A, B, C (GHz): 2.01021, 1.44663, 0.93164
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1325.506
Zero-point vibrational energy (Hartree): 0.16861
Internal energy at 0 K (Hartree): -440.272352
Internal energy at 298.15 K (Hartree): -440.26212
Enthalpy at 298.15 K (Hartree): -440.261175
Free energy at 298.15 K (Hartree): -440.308095
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -1867.2772762821
Atomization energy at 298.15 K (kcal/mol): -1878.6314241281
Atomization enthalpy at 298.15 K (kcal/mol): -1889.892700642
Atomization free energy at 298.15 K (kcal/mol): -1733.2018208151