Molecule SMILES: CCC(C)C(CC)C#N
Rotational constants A, B, C (GHz): 2.25241, 1.01098, 0.74035
Dipole moment mu (Debye): 3.9963
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.3088
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1624.5372
Zero-point vibrational energy (Hartree): 0.215614
Internal energy at 0 K (Hartree): -368.447037
Internal energy at 298.15 K (Hartree): -368.435671
Enthalpy at 298.15 K (Hartree): -368.434727
Free energy at 298.15 K (Hartree): -368.484192
Heat capacity at 298.15 K (cal/mol K): 40.674
Atomization energy at 0 K (kcal/mol): -2249.5601516451
Atomization energy at 298.15 K (kcal/mol): -2263.7581702791
Atomization enthalpy at 298.15 K (kcal/mol): -2277.392058322
Atomization free energy at 298.15 K (kcal/mol): -2090.1408626861