Molecule SMILES: CCn1cc(nn1)C#N
Rotational constants A, B, C (GHz): 5.22554, 0.90928, 0.8285
Dipole moment mu (Debye): 7.1809
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1359.0695
Zero-point vibrational energy (Hartree): 0.113878
Internal energy at 0 K (Hartree): -413.007318
Internal energy at 298.15 K (Hartree): -412.999199
Enthalpy at 298.15 K (Hartree): -412.998255
Free energy at 298.15 K (Hartree): -413.04107
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1528.847867384
Atomization energy at 298.15 K (kcal/mol): -1537.084550518
Atomization enthalpy at 298.15 K (kcal/mol): -1545.381474516
Atomization free energy at 298.15 K (kcal/mol): -1426.538172515