Molecule SMILES: CN=c1n(cno1)C
Rotational constants A, B, C (GHz): 3.39647, 2.01086, 1.28331
Dipole moment mu (Debye): 3.5561
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 923.69
Zero-point vibrational energy (Hartree): 0.118405
Internal energy at 0 K (Hartree): -395.96585
Internal energy at 298.15 K (Hartree): -395.957563
Enthalpy at 298.15 K (Hartree): -395.956619
Free energy at 298.15 K (Hartree): -396.000047
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1418.602693701
Atomization energy at 298.15 K (kcal/mol): -1426.733327814
Atomization enthalpy at 298.15 K (kcal/mol): -1435.030879321
Atomization free energy at 298.15 K (kcal/mol): -1319.065961103