Molecule SMILES: C1NC11C2NC1C21CN1
Rotational constants A, B, C (GHz): 3.44461, 1.46151, 1.19032
Dipole moment mu (Debye): 0.7668
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1056.2902
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -397.97771
Internal energy at 298.15 K (Hartree): -397.970434
Enthalpy at 298.15 K (Hartree): -397.96949
Free energy at 298.15 K (Hartree): -398.009165
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1658.530132342
Atomization energy at 298.15 K (kcal/mol): -1669.9620913041
Atomization enthalpy at 298.15 K (kcal/mol): -1680.038003317
Atomization free energy at 298.15 K (kcal/mol): -1535.030713561