Molecule SMILES: CNc1conn1
Rotational constants A, B, C (GHz): 7.90839, 2.00482, 1.62366
Dipole moment mu (Debye): 4.3688
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 717.2421
Zero-point vibrational energy (Hartree): 0.090623
Internal energy at 0 K (Hartree): -356.659922
Internal energy at 298.15 K (Hartree): -356.653641
Enthalpy at 298.15 K (Hartree): -356.652696
Free energy at 298.15 K (Hartree): -356.690236
Heat capacity at 298.15 K (cal/mol K): 22.158
Atomization energy at 0 K (kcal/mol): -1130.820791211
Atomization energy at 298.15 K (kcal/mol): -1137.543922637
Atomization enthalpy at 298.15 K (kcal/mol): -1144.062486129
Atomization free energy at 298.15 K (kcal/mol): -1051.345521343