Molecule SMILES: Cn1ccc2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.32005, 1.73604, 1.14844
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1014.7652
Zero-point vibrational energy (Hartree): 0.127901
Internal energy at 0 K (Hartree): -396.97698
Internal energy at 298.15 K (Hartree): -396.969535
Enthalpy at 298.15 K (Hartree): -396.968591
Free energy at 298.15 K (Hartree): -397.009172
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1658.4146706861
Atomization energy at 298.15 K (kcal/mol): -1667.9634751391
Atomization enthalpy at 298.15 K (kcal/mol): -1676.853395142
Atomization free energy at 298.15 K (kcal/mol): -1548.74868781