Molecule SMILES: Cn1c2c(cc[nH]2)nn1
Rotational constants A, B, C (GHz): 3.50466, 1.69011, 1.14856
Dipole moment mu (Debye): 5.9906
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1002.1297
Zero-point vibrational energy (Hartree): 0.115429
Internal energy at 0 K (Hartree): -412.988544
Internal energy at 298.15 K (Hartree): -412.981204
Enthalpy at 298.15 K (Hartree): -412.980259
Free energy at 298.15 K (Hartree): -413.020323
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1517.067013418
Atomization energy at 298.15 K (kcal/mol): -1525.792526063
Atomization enthalpy at 298.15 K (kcal/mol): -1534.088822552
Atomization free energy at 298.15 K (kcal/mol): -1413.519243292