Molecule SMILES: NC12C3C1C1=NC2CN31
Rotational constants A, B, C (GHz): 4.15756, 1.26461, 1.10131
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1091.8944
Zero-point vibrational energy (Hartree): 0.124947
Internal energy at 0 K (Hartree): -396.824879
Internal energy at 298.15 K (Hartree): -396.817474
Enthalpy at 298.15 K (Hartree): -396.81653
Free energy at 298.15 K (Hartree): -396.85683
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1562.969924277
Atomization energy at 298.15 K (kcal/mol): -1572.54382909
Atomization enthalpy at 298.15 K (kcal/mol): -1581.433749093
Atomization free energy at 298.15 K (kcal/mol): -1453.152711732