Molecule SMILES: C1OC1C1=COC=N1
Rotational constants A, B, C (GHz): 6.38683, 1.43119, 1.26078
Dipole moment mu (Debye): 1.1261
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 910.75
Zero-point vibrational energy (Hartree): 0.09688
Internal energy at 0 K (Hartree): -398.600091
Internal energy at 298.15 K (Hartree): -398.593774
Enthalpy at 298.15 K (Hartree): -398.59283
Free energy at 298.15 K (Hartree): -398.631176
Heat capacity at 298.15 K (cal/mol K): 22.817
Atomization energy at 0 K (kcal/mol): -1350.3033591231
Atomization energy at 298.15 K (kcal/mol): -1357.893707987
Atomization enthalpy at 298.15 K (kcal/mol): -1365.005267484
Atomization free energy at 298.15 K (kcal/mol): -1262.5449704551