Molecule SMILES: CCC1CC1(NC)C#N
Rotational constants A, B, C (GHz): 2.39831, 1.06783, 0.85378
Dipole moment mu (Debye): 5.0424
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1455.5007
Zero-point vibrational energy (Hartree): 0.181272
Internal energy at 0 K (Hartree): -383.263483
Internal energy at 298.15 K (Hartree): -383.253088
Enthalpy at 298.15 K (Hartree): -383.252143
Free energy at 298.15 K (Hartree): -383.299271
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -1986.116813229
Atomization energy at 298.15 K (kcal/mol): -1998.2578573611
Atomization enthalpy at 298.15 K (kcal/mol): -2010.11212988
Atomization free energy at 298.15 K (kcal/mol): -1845.588055206