Molecule SMILES: CCC1(CC1C)C#N
Rotational constants A, B, C (GHz): 2.50016, 1.72278, 1.24852
Dipole moment mu (Debye): 4.2696
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1061.6945
Zero-point vibrational energy (Hartree): 0.164522
Internal energy at 0 K (Hartree): -327.942953
Internal energy at 298.15 K (Hartree): -327.933899
Enthalpy at 298.15 K (Hartree): -327.932955
Free energy at 298.15 K (Hartree): -327.976424
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1837.776195665
Atomization energy at 298.15 K (kcal/mol): -1848.9816238781
Atomization enthalpy at 298.15 K (kcal/mol): -1859.651159405
Atomization free energy at 298.15 K (kcal/mol): -1711.9142054991