Molecule SMILES: CCc1ncccn1
Rotational constants A, B, C (GHz): 4.77631, 1.575, 1.308
Dipole moment mu (Debye): 1.5542
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 956.9461
Zero-point vibrational energy (Hartree): 0.132965
Internal energy at 0 K (Hartree): -342.848779
Internal energy at 298.15 K (Hartree): -342.841672
Enthalpy at 298.15 K (Hartree): -342.840727
Free energy at 298.15 K (Hartree): -342.880899
Heat capacity at 298.15 K (cal/mol K): 25.991
Atomization energy at 0 K (kcal/mol): -1630.419611669
Atomization energy at 298.15 K (kcal/mol): -1640.1805141641
Atomization enthalpy at 298.15 K (kcal/mol): -1649.070434167
Atomization free energy at 298.15 K (kcal/mol): -1523.458192583