Molecule SMILES: CCN1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.14156, 1.69974, 1.14369
Dipole moment mu (Debye): 3.4307
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1126.8478
Zero-point vibrational energy (Hartree): 0.159251
Internal energy at 0 K (Hartree): -382.035894
Internal energy at 298.15 K (Hartree): -382.02722
Enthalpy at 298.15 K (Hartree): -382.026276
Free energy at 298.15 K (Hartree): -382.069319
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1843.645287342
Atomization energy at 298.15 K (kcal/mol): -1855.0891689751
Atomization enthalpy at 298.15 K (kcal/mol): -1865.758076993
Atomization free energy at 298.15 K (kcal/mol): -1715.004687324