Molecule SMILES: Cn1c2c(nc[nH]2)nn1
Rotational constants A, B, C (GHz): 3.62685, 1.69783, 1.16503
Dipole moment mu (Debye): 7.4965
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 974.7112
Zero-point vibrational energy (Hartree): 0.104075
Internal energy at 0 K (Hartree): -429.04254
Internal energy at 298.15 K (Hartree): -429.035525
Enthalpy at 298.15 K (Hartree): -429.034581
Free energy at 298.15 K (Hartree): -429.074073
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1402.345818038
Atomization energy at 298.15 K (kcal/mol): -1410.386090855
Atomization enthalpy at 298.15 K (kcal/mol): -1418.090018848
Atomization free energy at 298.15 K (kcal/mol): -1305.021054665