Molecule SMILES: C1CNc2c1non2
Rotational constants A, B, C (GHz): 4.88644, 2.12599, 1.52049
Dipole moment mu (Debye): 5.3767
Isotropic polarizability alpha (Bohr^3): 59.56
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 766.6952
Zero-point vibrational energy (Hartree): 0.098495
Internal energy at 0 K (Hartree): -394.735154
Internal energy at 298.15 K (Hartree): -394.729358
Enthalpy at 298.15 K (Hartree): -394.728414
Free energy at 298.15 K (Hartree): -394.765007
Heat capacity at 298.15 K (cal/mol K): 22.375
Atomization energy at 0 K (kcal/mol): -1274.1814973511
Atomization energy at 298.15 K (kcal/mol): -1282.098150895
Atomization enthalpy at 298.15 K (kcal/mol): -1289.209710392
Atomization free energy at 298.15 K (kcal/mol): -1185.2898274291