Molecule SMILES: CC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 5.4094, 1.31625, 1.2951
Dipole moment mu (Debye): 4.4136
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 978.6846
Zero-point vibrational energy (Hartree): 0.131357
Internal energy at 0 K (Hartree): -342.749851
Internal energy at 298.15 K (Hartree): -342.742533
Enthalpy at 298.15 K (Hartree): -342.741589
Free energy at 298.15 K (Hartree): -342.781384
Heat capacity at 298.15 K (cal/mol K): 27.345
Atomization energy at 0 K (kcal/mol): -1568.341401317
Atomization energy at 298.15 K (kcal/mol): -1577.969899413
Atomization enthalpy at 298.15 K (kcal/mol): -1586.860446925
Atomization free energy at 298.15 K (kcal/mol): -1461.0116344481