Molecule SMILES: CC1CCCC1(N)C#N
Rotational constants A, B, C (GHz): 2.22813, 1.48324, 1.173
Dipole moment mu (Debye): 4.6047
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1163.5631
Zero-point vibrational energy (Hartree): 0.183786
Internal energy at 0 K (Hartree): -383.299066
Internal energy at 298.15 K (Hartree): -383.289558
Enthalpy at 298.15 K (Hartree): -383.288614
Free energy at 298.15 K (Hartree): -383.333077
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -2008.445465976
Atomization energy at 298.15 K (kcal/mol): -2021.1431105911
Atomization enthalpy at 298.15 K (kcal/mol): -2032.998010619
Atomization free energy at 298.15 K (kcal/mol): -1866.8016244601