Molecule SMILES: CC1=NOC(=N)C(N)=C1
Rotational constants A, B, C (GHz): 3.17561, 1.39931, 0.97735
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1165.224
Zero-point vibrational energy (Hartree): 0.124265
Internal energy at 0 K (Hartree): -434.072055
Internal energy at 298.15 K (Hartree): -434.063557
Enthalpy at 298.15 K (Hartree): -434.062613
Free energy at 298.15 K (Hartree): -434.104966
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1581.399236098
Atomization energy at 298.15 K (kcal/mol): -1590.286646065
Atomization enthalpy at 298.15 K (kcal/mol): -1599.176566068
Atomization free energy at 298.15 K (kcal/mol): -1471.928408521