Molecule SMILES: C1c2c(non2)CN1
Rotational constants A, B, C (GHz): 4.90163, 2.06862, 1.50068
Dipole moment mu (Debye): 3.4815
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 772.8265
Zero-point vibrational energy (Hartree): 0.098623
Internal energy at 0 K (Hartree): -394.724016
Internal energy at 298.15 K (Hartree): -394.718225
Enthalpy at 298.15 K (Hartree): -394.717281
Free energy at 298.15 K (Hartree): -394.753986
Heat capacity at 298.15 K (cal/mol K): 22.023
Atomization energy at 0 K (kcal/mol): -1267.192302109
Atomization energy at 298.15 K (kcal/mol): -1275.112093198
Atomization enthalpy at 298.15 K (kcal/mol): -1282.223652695
Atomization free energy at 298.15 K (kcal/mol): -1178.37405074