Molecule SMILES: CC1=NOC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.08447, 1.41506, 0.97665
Dipole moment mu (Debye): 5.538
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1160.7475
Zero-point vibrational energy (Hartree): 0.12448
Internal energy at 0 K (Hartree): -434.061664
Internal energy at 298.15 K (Hartree): -434.053429
Enthalpy at 298.15 K (Hartree): -434.052485
Free energy at 298.15 K (Hartree): -434.094177
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1574.878790079
Atomization energy at 298.15 K (kcal/mol): -1583.931234913
Atomization enthalpy at 298.15 K (kcal/mol): -1592.821154916
Atomization free energy at 298.15 K (kcal/mol): -1465.15821392