Molecule SMILES: Cn1c2c(cn[nH]2)nn1
Rotational constants A, B, C (GHz): 3.5849, 1.68209, 1.15329
Dipole moment mu (Debye): 4.7754
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 980.9891
Zero-point vibrational energy (Hartree): 0.104108
Internal energy at 0 K (Hartree): -429.024483
Internal energy at 298.15 K (Hartree): -429.017393
Enthalpy at 298.15 K (Hartree): -429.016449
Free energy at 298.15 K (Hartree): -429.056136
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1391.014888025
Atomization energy at 298.15 K (kcal/mol): -1399.008097667
Atomization enthalpy at 298.15 K (kcal/mol): -1406.71202566
Atomization free energy at 298.15 K (kcal/mol): -1293.765425732