Molecule SMILES: CCC1CC(C#N)C1C
Rotational constants A, B, C (GHz): 2.11014, 1.20811, 1.08456
Dipole moment mu (Debye): 4.0023
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1306.1594
Zero-point vibrational energy (Hartree): 0.193955
Internal energy at 0 K (Hartree): -367.230899
Internal energy at 298.15 K (Hartree): -367.221072
Enthalpy at 298.15 K (Hartree): -367.220128
Free energy at 298.15 K (Hartree): -367.265675
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -2114.2742313171
Atomization energy at 298.15 K (kcal/mol): -2127.6608808141
Atomization enthalpy at 298.15 K (kcal/mol): -2140.108776847
Atomization free energy at 298.15 K (kcal/mol): -1966.7330602191