Molecule SMILES: CCC(C#N)C1CC1C
Rotational constants A, B, C (GHz): 2.26757, 1.11363, 0.85858
Dipole moment mu (Debye): 3.8788
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1456.9867
Zero-point vibrational energy (Hartree): 0.193146
Internal energy at 0 K (Hartree): -367.227346
Internal energy at 298.15 K (Hartree): -367.217018
Enthalpy at 298.15 K (Hartree): -367.216074
Free energy at 298.15 K (Hartree): -367.263085
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -2112.04469184
Atomization energy at 298.15 K (kcal/mol): -2125.116959328
Atomization enthalpy at 298.15 K (kcal/mol): -2137.564855361
Atomization free energy at 298.15 K (kcal/mol): -1965.107811909