Molecule SMILES: Cn1cc2c(n1)nc[nH]2
Rotational constants A, B, C (GHz): 5.33828, 1.32615, 1.0696
Dipole moment mu (Debye): 5.2295
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1067.8757
Zero-point vibrational energy (Hartree): 0.116305
Internal energy at 0 K (Hartree): -413.012869
Internal energy at 298.15 K (Hartree): -413.005674
Enthalpy at 298.15 K (Hartree): -413.00473
Free energy at 298.15 K (Hartree): -413.044769
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1532.331169843
Atomization energy at 298.15 K (kcal/mol): -1541.147671293
Atomization enthalpy at 298.15 K (kcal/mol): -1549.444595291
Atomization free energy at 298.15 K (kcal/mol): -1428.859328306