Molecule SMILES: CC1=Cn2ccnc2C1
Rotational constants A, B, C (GHz): 5.03937, 1.25576, 1.01788
Dipole moment mu (Debye): 3.6407
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1148.6247
Zero-point vibrational energy (Hartree): 0.138496
Internal energy at 0 K (Hartree): -380.924533
Internal energy at 298.15 K (Hartree): -380.917245
Enthalpy at 298.15 K (Hartree): -380.916301
Free energy at 298.15 K (Hartree): -380.956084
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1774.107877507
Atomization energy at 298.15 K (kcal/mol): -1784.644381126
Atomization enthalpy at 298.15 K (kcal/mol): -1794.127297134
Atomization free energy at 298.15 K (kcal/mol): -1657.662287395