Molecule SMILES: CC1CCCC1CC#N
Rotational constants A, B, C (GHz): 2.53557, 1.15076, 0.90069
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.3086
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3471
Electronic spatial extent r2 (Bohr^2): 1360.7945
Zero-point vibrational energy (Hartree): 0.195678
Internal energy at 0 K (Hartree): -367.25373
Internal energy at 298.15 K (Hartree): -367.244371
Enthalpy at 298.15 K (Hartree): -367.243427
Free energy at 298.15 K (Hartree): -367.288365
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -2128.6008892961
Atomization energy at 298.15 K (kcal/mol): -2142.2812130051
Atomization enthalpy at 298.15 K (kcal/mol): -2154.729109038
Atomization free energy at 298.15 K (kcal/mol): -1980.9712394291