Molecule SMILES: CCC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.84261, 0.90449, 0.76458
Dipole moment mu (Debye): 4.9442
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1571.9264
Zero-point vibrational energy (Hartree): 0.181824
Internal energy at 0 K (Hartree): -383.258227
Internal energy at 298.15 K (Hartree): -383.248252
Enthalpy at 298.15 K (Hartree): -383.247308
Free energy at 298.15 K (Hartree): -383.293997
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1982.818625925
Atomization energy at 298.15 K (kcal/mol): -1995.223223837
Atomization enthalpy at 298.15 K (kcal/mol): -2007.078123865
Atomization free energy at 298.15 K (kcal/mol): -1842.27857274