Molecule SMILES: CC1=C(N)ON=CC1=N
Rotational constants A, B, C (GHz): 2.2957, 1.88877, 1.04395
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1090.1427
Zero-point vibrational energy (Hartree): 0.124497
Internal energy at 0 K (Hartree): -434.054412
Internal energy at 298.15 K (Hartree): -434.045891
Enthalpy at 298.15 K (Hartree): -434.044947
Free energy at 298.15 K (Hartree): -434.087932
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1570.328094811
Atomization energy at 298.15 K (kcal/mol): -1579.201072071
Atomization enthalpy at 298.15 K (kcal/mol): -1588.090992074
Atomization free energy at 298.15 K (kcal/mol): -1461.239420215