Molecule SMILES: CN1C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.55694, 2.25049, 2.18126
Dipole moment mu (Debye): 0.8558
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 715.5297
Zero-point vibrational energy (Hartree): 0.14391
Internal energy at 0 K (Hartree): -326.634472
Internal energy at 298.15 K (Hartree): -326.62857
Enthalpy at 298.15 K (Hartree): -326.627626
Free energy at 298.15 K (Hartree): -326.664052
Heat capacity at 298.15 K (cal/mol K): 24.685
Atomization energy at 0 K (kcal/mol): -1644.54421175
Atomization energy at 298.15 K (kcal/mol): -1655.9504428431
Atomization enthalpy at 298.15 K (kcal/mol): -1665.43398636
Atomization free energy at 298.15 K (kcal/mol): -1529.611545837