Molecule SMILES: CC#CCOC(C)C#N
Rotational constants A, B, C (GHz): 3.81506, 0.61444, 0.55486
Dipole moment mu (Debye): 4.6641
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1990.323
Zero-point vibrational energy (Hartree): 0.143862
Internal energy at 0 K (Hartree): -401.922927
Internal energy at 298.15 K (Hartree): -401.91202
Enthalpy at 298.15 K (Hartree): -401.911075
Free energy at 298.15 K (Hartree): -401.961614
Heat capacity at 298.15 K (cal/mol K): 36.141
Atomization energy at 0 K (kcal/mol): -1785.0284166341
Atomization energy at 298.15 K (kcal/mol): -1794.182517926
Atomization enthalpy at 298.15 K (kcal/mol): -1804.25780243
Atomization free energy at 298.15 K (kcal/mol): -1666.427333107