Molecule SMILES: CC1(CCCCC1)C#N
Rotational constants A, B, C (GHz): 2.20461, 1.37914, 1.30647
Dipole moment mu (Debye): 3.8617
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1166.8098
Zero-point vibrational energy (Hartree): 0.196226
Internal energy at 0 K (Hartree): -367.264505
Internal energy at 298.15 K (Hartree): -367.255646
Enthalpy at 298.15 K (Hartree): -367.254702
Free energy at 298.15 K (Hartree): -367.297458
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2135.362298771
Atomization energy at 298.15 K (kcal/mol): -2149.3563769801
Atomization enthalpy at 298.15 K (kcal/mol): -2161.804273013
Atomization free energy at 298.15 K (kcal/mol): -1986.6771787661