Molecule SMILES: CC1CC1C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.07135, 1.37735, 1.22457
Dipole moment mu (Debye): 2.6639
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1194.2938
Zero-point vibrational energy (Hartree): 0.181685
Internal energy at 0 K (Hartree): -383.270807
Internal energy at 298.15 K (Hartree): -383.260695
Enthalpy at 298.15 K (Hartree): -383.259751
Free energy at 298.15 K (Hartree): -383.305266
Heat capacity at 298.15 K (cal/mol K): 37.988
Atomization energy at 0 K (kcal/mol): -1990.7126891451
Atomization energy at 298.15 K (kcal/mol): -2003.0313183241
Atomization enthalpy at 298.15 K (kcal/mol): -2014.886218352
Atomization free energy at 298.15 K (kcal/mol): -1849.3499716611