Molecule SMILES: Cn1cnc(n1)NC=N
Rotational constants A, B, C (GHz): 6.85266, 0.84387, 0.75492
Dipole moment mu (Debye): 4.4966
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1459.9585
Zero-point vibrational energy (Hartree): 0.12691
Internal energy at 0 K (Hartree): -430.281783
Internal energy at 298.15 K (Hartree): -430.273371
Enthalpy at 298.15 K (Hartree): -430.272427
Free energy at 298.15 K (Hartree): -430.315448
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1552.130333811
Atomization energy at 298.15 K (kcal/mol): -1561.071082043
Atomization enthalpy at 298.15 K (kcal/mol): -1569.961002046
Atomization free energy at 298.15 K (kcal/mol): -1442.772457854