Molecule SMILES: c1cnc2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 4.03965, 1.81529, 1.25247
Dipole moment mu (Debye): 3.6183
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 897.0873
Zero-point vibrational energy (Hartree): 0.094869
Internal energy at 0 K (Hartree): -411.870658
Internal energy at 298.15 K (Hartree): -411.865009
Enthalpy at 298.15 K (Hartree): -411.864065
Free energy at 298.15 K (Hartree): -411.900561
Heat capacity at 298.15 K (cal/mol K): 22.703
Atomization energy at 0 K (kcal/mol): -1443.435107358
Atomization energy at 298.15 K (kcal/mol): -1451.444632234
Atomization enthalpy at 298.15 K (kcal/mol): -1458.555564222
Atomization free energy at 298.15 K (kcal/mol): -1352.08109212