Molecule SMILES: C(C#CCO)O
Rotational constants A, B, C (GHz): 14.89645, 1.24544, 1.24233
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 51.62
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 921.7788
Zero-point vibrational energy (Hartree): 0.09418
Internal energy at 0 K (Hartree): -306.313706
Internal energy at 298.15 K (Hartree): -306.306114
Enthalpy at 298.15 K (Hartree): -306.305169
Free energy at 298.15 K (Hartree): -306.345991
Heat capacity at 298.15 K (cal/mol K): 24.334
Atomization energy at 0 K (kcal/mol): -1126.8944673981
Atomization energy at 298.15 K (kcal/mol): -1132.795562034
Atomization enthalpy at 298.15 K (kcal/mol): -1139.314753035
Atomization free energy at 298.15 K (kcal/mol): -1051.765952373