Molecule SMILES: CC1CCC(C#N)C1C
Rotational constants A, B, C (GHz): 2.05586, 1.49634, 1.23372
Dipole moment mu (Debye): 4.0713
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.3022
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1171.3073
Zero-point vibrational energy (Hartree): 0.195524
Internal energy at 0 K (Hartree): -367.254774
Internal energy at 298.15 K (Hartree): -367.245448
Enthalpy at 298.15 K (Hartree): -367.244504
Free energy at 298.15 K (Hartree): -367.288709
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -2129.2560086921
Atomization energy at 298.15 K (kcal/mol): -2142.9570401981
Atomization enthalpy at 298.15 K (kcal/mol): -2155.404936231
Atomization free energy at 298.15 K (kcal/mol): -1981.1871025251