Molecule SMILES: CC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 4.78237, 1.0408, 0.91162
Dipole moment mu (Debye): 4.2092
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1272.917
Zero-point vibrational energy (Hartree): 0.165122
Internal energy at 0 K (Hartree): -327.936134
Internal energy at 298.15 K (Hartree): -327.927314
Enthalpy at 298.15 K (Hartree): -327.92637
Free energy at 298.15 K (Hartree): -327.969981
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1833.497211794
Atomization energy at 298.15 K (kcal/mol): -1844.8494771131
Atomization enthalpy at 298.15 K (kcal/mol): -1855.51901264
Atomization free energy at 298.15 K (kcal/mol): -1707.8711650121