Molecule SMILES: C1CC(C1)CCC#N
Rotational constants A, B, C (GHz): 7.24507, 0.82587, 0.78309
Dipole moment mu (Debye): 4.2743
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1439.0683
Zero-point vibrational energy (Hartree): 0.16621
Internal energy at 0 K (Hartree): -327.939055
Internal energy at 298.15 K (Hartree): -327.930689
Enthalpy at 298.15 K (Hartree): -327.929745
Free energy at 298.15 K (Hartree): -327.972689
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1835.330165583
Atomization energy at 298.15 K (kcal/mol): -1846.967319988
Atomization enthalpy at 298.15 K (kcal/mol): -1857.636855515
Atomization free energy at 298.15 K (kcal/mol): -1709.570459384