Molecule SMILES: CNc1c(cn(n1)C)N
Rotational constants A, B, C (GHz): 2.26369, 1.45261, 0.89944
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1307.1076
Zero-point vibrational energy (Hartree): 0.160421
Internal energy at 0 K (Hartree): -415.395668
Internal energy at 298.15 K (Hartree): -415.3858
Enthalpy at 298.15 K (Hartree): -415.384856
Free energy at 298.15 K (Hartree): -415.430853
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -1771.855747706
Atomization energy at 298.15 K (kcal/mol): -1782.549128575
Atomization enthalpy at 298.15 K (kcal/mol): -1793.218036593
Atomization free energy at 298.15 K (kcal/mol): -1643.70334969