Molecule SMILES: Cn1nc(nn1)N
Rotational constants A, B, C (GHz): 7.72177, 2.23031, 1.75239
Dipole moment mu (Debye): 2.5088
Isotropic polarizability alpha (Bohr^3): 52.99
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 680.5865
Zero-point vibrational energy (Hartree): 0.092268
Internal energy at 0 K (Hartree): -352.866322
Internal energy at 298.15 K (Hartree): -352.859988
Enthalpy at 298.15 K (Hartree): -352.859044
Free energy at 298.15 K (Hartree): -352.896443
Heat capacity at 298.15 K (cal/mol K): 22.39
Atomization energy at 0 K (kcal/mol): -1099.463538972
Atomization energy at 298.15 K (kcal/mol): -1106.152784912
Atomization enthalpy at 298.15 K (kcal/mol): -1112.671975913
Atomization free energy at 298.15 K (kcal/mol): -1019.506969701