Molecule SMILES: c1cncc2c1c[nH]n2
Rotational constants A, B, C (GHz): 4.09759, 1.66216, 1.18249
Dipole moment mu (Debye): 4.4952
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 950.2815
Zero-point vibrational energy (Hartree): 0.1067
Internal energy at 0 K (Hartree): -395.788196
Internal energy at 298.15 K (Hartree): -395.782379
Enthalpy at 298.15 K (Hartree): -395.781435
Free energy at 298.15 K (Hartree): -395.818262
Heat capacity at 298.15 K (cal/mol K): 23.66
Atomization energy at 0 K (kcal/mol): -1540.293631544
Atomization energy at 298.15 K (kcal/mol): -1549.086915161
Atomization enthalpy at 298.15 K (kcal/mol): -1556.790843154
Atomization free energy at 298.15 K (kcal/mol): -1442.664526306