Molecule SMILES: CC1CCC(C#N)=C1C
Rotational constants A, B, C (GHz): 2.78346, 1.24383, 0.90434
Dipole moment mu (Debye): 4.6926
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1307.8338
Zero-point vibrational energy (Hartree): 0.171289
Internal energy at 0 K (Hartree): -366.06628
Internal energy at 298.15 K (Hartree): -366.05703
Enthalpy at 298.15 K (Hartree): -366.056086
Free energy at 298.15 K (Hartree): -366.100165
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -2011.3169471601
Atomization energy at 298.15 K (kcal/mol): -2023.2885638621
Atomization enthalpy at 298.15 K (kcal/mol): -2034.550467885
Atomization free energy at 298.15 K (kcal/mol): -1876.5876273151