Molecule SMILES: CC1CC1CC(N)C#N
Rotational constants A, B, C (GHz): 3.26312, 0.81912, 0.71276
Dipole moment mu (Debye): 4.9302
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1615.7839
Zero-point vibrational energy (Hartree): 0.182392
Internal energy at 0 K (Hartree): -383.266208
Internal energy at 298.15 K (Hartree): -383.256095
Enthalpy at 298.15 K (Hartree): -383.255151
Free energy at 298.15 K (Hartree): -383.301726
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1987.8267752541
Atomization energy at 298.15 K (kcal/mol): -2000.1447769241
Atomization enthalpy at 298.15 K (kcal/mol): -2011.999676952
Atomization free energy at 298.15 K (kcal/mol): -1847.1285898011