Molecule SMILES: Cn1c2c(nn1)non2
Rotational constants A, B, C (GHz): 3.65306, 1.71852, 1.17745
Dipole moment mu (Debye): 4.2231
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 937.5106
Zero-point vibrational energy (Hartree): 0.078658
Internal energy at 0 K (Hartree): -464.887183
Internal energy at 298.15 K (Hartree): -464.880569
Enthalpy at 298.15 K (Hartree): -464.879625
Free energy at 298.15 K (Hartree): -464.91859
Heat capacity at 298.15 K (cal/mol K): 23.991
Atomization energy at 0 K (kcal/mol): -1168.524669476
Atomization energy at 298.15 K (kcal/mol): -1175.038840405
Atomization enthalpy at 298.15 K (kcal/mol): -1181.556776388
Atomization free energy at 298.15 K (kcal/mol): -1084.235778069