Molecule SMILES: CC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 3.34332, 2.42332, 1.41716
Dipole moment mu (Debye): 0.7571
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 814.4401
Zero-point vibrational energy (Hartree): 0.096259
Internal energy at 0 K (Hartree): -394.769008
Internal energy at 298.15 K (Hartree): -394.762272
Enthalpy at 298.15 K (Hartree): -394.761328
Free energy at 298.15 K (Hartree): -394.800081
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1295.425187037
Atomization energy at 298.15 K (kcal/mol): -1302.751982121
Atomization enthalpy at 298.15 K (kcal/mol): -1309.863541618
Atomization free energy at 298.15 K (kcal/mol): -1207.299078095