Molecule SMILES: c1c2c([nH]nn2)n[nH]1
Rotational constants A, B, C (GHz): 5.70317, 2.27446, 1.626
Dipole moment mu (Debye): 3.5268
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 691.2241
Zero-point vibrational energy (Hartree): 0.076723
Internal energy at 0 K (Hartree): -389.736939
Internal energy at 298.15 K (Hartree): -389.731729
Enthalpy at 298.15 K (Hartree): -389.730785
Free energy at 298.15 K (Hartree): -389.766056
Heat capacity at 298.15 K (cal/mol K): 20.322
Atomization energy at 0 K (kcal/mol): -1114.769110991
Atomization energy at 298.15 K (kcal/mol): -1121.275751812
Atomization enthalpy at 298.15 K (kcal/mol): -1127.201319299
Atomization free energy at 298.15 K (kcal/mol): -1038.426366051