Molecule SMILES: c1cn2c(n1)ncnn2
Rotational constants A, B, C (GHz): 4.18512, 1.86429, 1.28976
Dipole moment mu (Debye): 1.881
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 862.6616
Zero-point vibrational energy (Hartree): 0.081224
Internal energy at 0 K (Hartree): -427.850103
Internal energy at 298.15 K (Hartree): -427.844528
Enthalpy at 298.15 K (Hartree): -427.843583
Free energy at 298.15 K (Hartree): -427.880024
Heat capacity at 298.15 K (cal/mol K): 21.913
Atomization energy at 0 K (kcal/mol): -1281.932488519
Atomization energy at 298.15 K (kcal/mol): -1289.099268808
Atomization enthalpy at 298.15 K (kcal/mol): -1295.616577282
Atomization free energy at 298.15 K (kcal/mol): -1196.96714241