Molecule SMILES: CCOCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.06911, 0.89425, 0.73153
Dipole moment mu (Debye): 3.1558
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1548.3746
Zero-point vibrational energy (Hartree): 0.144516
Internal energy at 0 K (Hartree): -401.914388
Internal energy at 298.15 K (Hartree): -401.903982
Enthalpy at 298.15 K (Hartree): -401.903038
Free energy at 298.15 K (Hartree): -401.951122
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1779.670117283
Atomization energy at 298.15 K (kcal/mol): -1789.138600584
Atomization enthalpy at 298.15 K (kcal/mol): -1799.214512597
Atomization free energy at 298.15 K (kcal/mol): -1659.843508679