Molecule SMILES: CCC(C)CCCC#N
Rotational constants A, B, C (GHz): 5.16622, 0.50878, 0.48474
Dipole moment mu (Debye): 4.2843
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.3095
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 2290.6032
Zero-point vibrational energy (Hartree): 0.215786
Internal energy at 0 K (Hartree): -368.447422
Internal energy at 298.15 K (Hartree): -368.43607
Enthalpy at 298.15 K (Hartree): -368.435125
Free energy at 298.15 K (Hartree): -368.485244
Heat capacity at 298.15 K (cal/mol K): 39.999
Atomization energy at 0 K (kcal/mol): -2249.8017426101
Atomization energy at 298.15 K (kcal/mol): -2264.0085463701
Atomization enthalpy at 298.15 K (kcal/mol): -2277.641806904
Atomization free energy at 298.15 K (kcal/mol): -2090.8010021541