Molecule SMILES: c1cncc2c1n[nH]c2
Rotational constants A, B, C (GHz): 4.09993, 1.66003, 1.18161
Dipole moment mu (Debye): 3.7429
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 950.4767
Zero-point vibrational energy (Hartree): 0.10675
Internal energy at 0 K (Hartree): -395.789525
Internal energy at 298.15 K (Hartree): -395.783712
Enthalpy at 298.15 K (Hartree): -395.782767
Free energy at 298.15 K (Hartree): -395.819592
Heat capacity at 298.15 K (cal/mol K): 23.634
Atomization energy at 0 K (kcal/mol): -1541.127591005
Atomization energy at 298.15 K (kcal/mol): -1549.923384658
Atomization enthalpy at 298.15 K (kcal/mol): -1557.626685142
Atomization free energy at 298.15 K (kcal/mol): -1443.499113276