Molecule SMILES: OCCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.20641, 0.78915, 0.66522
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1644.4239
Zero-point vibrational energy (Hartree): 0.145025
Internal energy at 0 K (Hartree): -401.923321
Internal energy at 298.15 K (Hartree): -401.912923
Enthalpy at 298.15 K (Hartree): -401.911979
Free energy at 298.15 K (Hartree): -401.959573
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1785.2756551801
Atomization energy at 298.15 K (kcal/mol): -1794.749158553
Atomization enthalpy at 298.15 K (kcal/mol): -1804.825070566
Atomization free energy at 298.15 K (kcal/mol): -1665.1465872381