Molecule SMILES: CC1CCC(CC#N)C1
Rotational constants A, B, C (GHz): 4.6549, 0.78704, 0.70785
Dipole moment mu (Debye): 4.1363
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 1619.2749
Zero-point vibrational energy (Hartree): 0.195427
Internal energy at 0 K (Hartree): -367.25712
Internal energy at 298.15 K (Hartree): -367.247647
Enthalpy at 298.15 K (Hartree): -367.246703
Free energy at 298.15 K (Hartree): -367.292306
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -2130.728144806
Atomization energy at 298.15 K (kcal/mol): -2144.3369324891
Atomization enthalpy at 298.15 K (kcal/mol): -2156.784828522
Atomization free energy at 298.15 K (kcal/mol): -1983.4442523981