Molecule SMILES: CNC=Nc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.43145, 0.80276, 0.72007
Dipole moment mu (Debye): 3.6629
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1511.9393
Zero-point vibrational energy (Hartree): 0.126429
Internal energy at 0 K (Hartree): -430.255739
Internal energy at 298.15 K (Hartree): -430.246994
Enthalpy at 298.15 K (Hartree): -430.24605
Free energy at 298.15 K (Hartree): -430.290572
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1535.787489415
Atomization energy at 298.15 K (kcal/mol): -1544.51927715
Atomization enthalpy at 298.15 K (kcal/mol): -1553.409197153
Atomization free energy at 298.15 K (kcal/mol): -1427.16254397