Molecule SMILES: CC1=NON=CC1=N
Rotational constants A, B, C (GHz): 3.3537, 2.33405, 1.38794
Dipole moment mu (Debye): 2.1533
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 827.5826
Zero-point vibrational energy (Hartree): 0.095193
Internal energy at 0 K (Hartree): -394.717141
Internal energy at 298.15 K (Hartree): -394.710341
Enthalpy at 298.15 K (Hartree): -394.709397
Free energy at 298.15 K (Hartree): -394.748157
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1262.878177734
Atomization energy at 298.15 K (kcal/mol): -1270.164812242
Atomization enthalpy at 298.15 K (kcal/mol): -1277.276371739
Atomization free energy at 298.15 K (kcal/mol): -1174.716300779