Molecule SMILES: CC12C3C4C1CN=C4N23
Rotational constants A, B, C (GHz): 3.04048, 1.98913, 1.75048
Dipole moment mu (Debye): 3.8878
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 855.111
Zero-point vibrational energy (Hartree): 0.136169
Internal energy at 0 K (Hartree): -380.734271
Internal energy at 298.15 K (Hartree): -380.727532
Enthalpy at 298.15 K (Hartree): -380.726588
Free energy at 298.15 K (Hartree): -380.764895
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1654.716760149
Atomization energy at 298.15 K (kcal/mol): -1665.5977662091
Atomization enthalpy at 298.15 K (kcal/mol): -1675.080682217
Atomization free energy at 298.15 K (kcal/mol): -1537.6894691941