Molecule SMILES: CC1CCC1C(N)C#N
Rotational constants A, B, C (GHz): 2.08165, 1.35584, 1.20347
Dipole moment mu (Debye): 2.6228
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1200.5557
Zero-point vibrational energy (Hartree): 0.183222
Internal energy at 0 K (Hartree): -383.269918
Internal energy at 298.15 K (Hartree): -383.260265
Enthalpy at 298.15 K (Hartree): -383.259321
Free energy at 298.15 K (Hartree): -383.304317
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -1990.1548336441
Atomization energy at 298.15 K (kcal/mol): -2002.7614894541
Atomization enthalpy at 298.15 K (kcal/mol): -2014.616389482
Atomization free energy at 298.15 K (kcal/mol): -1848.7544656201