Molecule SMILES: CC1CCCCC1C#N
Rotational constants A, B, C (GHz): 1.95236, 1.61804, 1.16611
Dipole moment mu (Debye): 3.8832
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.3025
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1186.5635
Zero-point vibrational energy (Hartree): 0.196536
Internal energy at 0 K (Hartree): -367.264312
Internal energy at 298.15 K (Hartree): -367.255471
Enthalpy at 298.15 K (Hartree): -367.254527
Free energy at 298.15 K (Hartree): -367.297474
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -2135.2411895341
Atomization energy at 298.15 K (kcal/mol): -2149.2465629051
Atomization enthalpy at 298.15 K (kcal/mol): -2161.694458938
Atomization free energy at 298.15 K (kcal/mol): -1986.6872189101