Molecule SMILES: CCC1(CCC1C)C#N
Rotational constants A, B, C (GHz): 1.93992, 1.33612, 1.19108
Dipole moment mu (Debye): 4.0687
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1252.3236
Zero-point vibrational energy (Hartree): 0.193828
Internal energy at 0 K (Hartree): -367.232655
Internal energy at 298.15 K (Hartree): -367.222811
Enthalpy at 298.15 K (Hartree): -367.221867
Free energy at 298.15 K (Hartree): -367.266951
Heat capacity at 298.15 K (cal/mol K): 36.908
Atomization energy at 0 K (kcal/mol): -2115.3761371211
Atomization energy at 298.15 K (kcal/mol): -2128.7521189651
Atomization enthalpy at 298.15 K (kcal/mol): -2141.200014998
Atomization free energy at 298.15 K (kcal/mol): -1967.5337617031