Molecule SMILES: CCC1C(CN1C)C#N
Rotational constants A, B, C (GHz): 2.22907, 1.1725, 0.86077
Dipole moment mu (Debye): 3.7187
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1407.8659
Zero-point vibrational energy (Hartree): 0.182052
Internal energy at 0 K (Hartree): -383.270219
Internal energy at 298.15 K (Hartree): -383.260426
Enthalpy at 298.15 K (Hartree): -383.259481
Free energy at 298.15 K (Hartree): -383.305216
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -1990.343713853
Atomization energy at 298.15 K (kcal/mol): -2002.8625184031
Atomization enthalpy at 298.15 K (kcal/mol): -2014.716790922
Atomization free energy at 298.15 K (kcal/mol): -1849.318596211