Molecule SMILES: Cn1c2c(con2)nn1
Rotational constants A, B, C (GHz): 3.56832, 1.70935, 1.16424
Dipole moment mu (Debye): 1.0499
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 959.8304
Zero-point vibrational energy (Hartree): 0.091009
Internal energy at 0 K (Hartree): -448.869873
Internal energy at 298.15 K (Hartree): -448.863125
Enthalpy at 298.15 K (Hartree): -448.862181
Free energy at 298.15 K (Hartree): -448.901391
Heat capacity at 298.15 K (cal/mol K): 24.767
Atomization energy at 0 K (kcal/mol): -1306.26666003
Atomization energy at 298.15 K (kcal/mol): -1313.585925006
Atomization enthalpy at 298.15 K (kcal/mol): -1320.696856994
Atomization free energy at 298.15 K (kcal/mol): -1215.670048155