Molecule SMILES: CC12C3C4C1C2(C#N)N34
Rotational constants A, B, C (GHz): 2.80721, 1.73479, 1.30424
Dipole moment mu (Debye): 5.1569
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 967.9947
Zero-point vibrational energy (Hartree): 0.112201
Internal energy at 0 K (Hartree): -379.564635
Internal energy at 298.15 K (Hartree): -379.557339
Enthalpy at 298.15 K (Hartree): -379.556395
Free energy at 298.15 K (Hartree): -379.596328
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1548.6112633391
Atomization energy at 298.15 K (kcal/mol): -1557.3656413981
Atomization enthalpy at 298.15 K (kcal/mol): -1565.662565396
Atomization free energy at 298.15 K (kcal/mol): -1445.6257412771