Molecule SMILES: OCC1CC(CC#C)O1
Rotational constants A, B, C (GHz): 3.04229, 0.91565, 0.78021
Dipole moment mu (Debye): 2.5981
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1481.5977
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -422.970689
Internal energy at 298.15 K (Hartree): -422.961226
Enthalpy at 298.15 K (Hartree): -422.960282
Free energy at 298.15 K (Hartree): -423.006055
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1826.9278200731
Atomization energy at 298.15 K (kcal/mol): -1837.876597105
Atomization enthalpy at 298.15 K (kcal/mol): -1848.545505123
Atomization free energy at 298.15 K (kcal/mol): -1699.609381518