Molecule SMILES: CCCC(CCC)C#N
Rotational constants A, B, C (GHz): 2.78271, 0.71124, 0.59393
Dipole moment mu (Debye): 3.7872
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.3077
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1987.2695
Zero-point vibrational energy (Hartree): 0.215972
Internal energy at 0 K (Hartree): -368.450438
Internal energy at 298.15 K (Hartree): -368.439091
Enthalpy at 298.15 K (Hartree): -368.438147
Free energy at 298.15 K (Hartree): -368.487823
Heat capacity at 298.15 K (cal/mol K): 39.982
Atomization energy at 0 K (kcal/mol): -2251.6943097541
Atomization energy at 298.15 K (kcal/mol): -2265.9042510591
Atomization enthalpy at 298.15 K (kcal/mol): -2279.538139102
Atomization free energy at 298.15 K (kcal/mol): -2092.4193478651