Molecule SMILES: c1cnc2c[nH]cc2n1
Rotational constants A, B, C (GHz): 3.98128, 1.73259, 1.20723
Dipole moment mu (Debye): 2.9741
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 938.1426
Zero-point vibrational energy (Hartree): 0.106097
Internal energy at 0 K (Hartree): -395.793087
Internal energy at 298.15 K (Hartree): -395.787209
Enthalpy at 298.15 K (Hartree): -395.786265
Free energy at 298.15 K (Hartree): -395.82313
Heat capacity at 298.15 K (cal/mol K): 24.174
Atomization energy at 0 K (kcal/mol): -1543.362778063
Atomization energy at 298.15 K (kcal/mol): -1552.1177836311
Atomization enthalpy at 298.15 K (kcal/mol): -1559.821711624
Atomization free energy at 298.15 K (kcal/mol): -1445.719240118