Molecule SMILES: C#CC(C#C)OCCO
Rotational constants A, B, C (GHz): 2.31524, 0.97921, 0.7923
Dipole moment mu (Debye): 2.0208
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1470.5577
Zero-point vibrational energy (Hartree): 0.131637
Internal energy at 0 K (Hartree): -421.726071
Internal energy at 298.15 K (Hartree): -421.715911
Enthalpy at 298.15 K (Hartree): -421.714966
Free energy at 298.15 K (Hartree): -421.762188
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -1673.770443425
Atomization energy at 298.15 K (kcal/mol): -1682.504741196
Atomization enthalpy at 298.15 K (kcal/mol): -1691.987029695
Atomization free energy at 298.15 K (kcal/mol): -1560.294225901