Molecule SMILES: CC1=C(N)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.03231, 1.4293, 0.97804
Dipole moment mu (Debye): 4.7742
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1176.0418
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -418.054181
Internal energy at 298.15 K (Hartree): -418.045613
Enthalpy at 298.15 K (Hartree): -418.044669
Free energy at 298.15 K (Hartree): -418.087301
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1718.7873115761
Atomization energy at 298.15 K (kcal/mol): -1728.519976166
Atomization enthalpy at 298.15 K (kcal/mol): -1738.002892174
Atomization free energy at 298.15 K (kcal/mol): -1603.0702594131