Molecule SMILES: CC(O)(CCO)C#C
Rotational constants A, B, C (GHz): 3.39149, 1.16037, 1.0544
Dipole moment mu (Debye): 0.4286
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1178.3666
Zero-point vibrational energy (Hartree): 0.149754
Internal energy at 0 K (Hartree): -384.897124
Internal energy at 298.15 K (Hartree): -384.887192
Enthalpy at 298.15 K (Hartree): -384.886248
Free energy at 298.15 K (Hartree): -384.931537
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1684.6131714361
Atomization energy at 298.15 K (kcal/mol): -1694.378466494
Atomization enthalpy at 298.15 K (kcal/mol): -1704.455006016
Atomization free energy at 298.15 K (kcal/mol): -1565.823835209