Molecule SMILES: OCC(O)CCC#C
Rotational constants A, B, C (GHz): 6.70684, 0.77626, 0.72647
Dipole moment mu (Debye): 1.5895
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1507.7698
Zero-point vibrational energy (Hartree): 0.151327
Internal energy at 0 K (Hartree): -384.901545
Internal energy at 298.15 K (Hartree): -384.892097
Enthalpy at 298.15 K (Hartree): -384.891152
Free energy at 298.15 K (Hartree): -384.936052
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1687.387388725
Atomization energy at 298.15 K (kcal/mol): -1697.456398139
Atomization enthalpy at 298.15 K (kcal/mol): -1707.532310152
Atomization free energy at 298.15 K (kcal/mol): -1568.6570383441