Molecule SMILES: c1cnn2c(n1)cnn2
Rotational constants A, B, C (GHz): 4.18628, 1.84282, 1.27956
Dipole moment mu (Debye): 4.627
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.1016
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 868.2475
Zero-point vibrational energy (Hartree): 0.081569
Internal energy at 0 K (Hartree): -427.837715
Internal energy at 298.15 K (Hartree): -427.832212
Enthalpy at 298.15 K (Hartree): -427.831268
Free energy at 298.15 K (Hartree): -427.867595
Heat capacity at 298.15 K (cal/mol K): 21.611
Atomization energy at 0 K (kcal/mol): -1274.158907027
Atomization energy at 298.15 K (kcal/mol): -1281.3708679641
Atomization enthalpy at 298.15 K (kcal/mol): -1287.888803947
Atomization free energy at 298.15 K (kcal/mol): -1189.167833049