Molecule SMILES: CC(C#C)C(=O)CCO
Rotational constants A, B, C (GHz): 2.28482, 0.96402, 0.76342
Dipole moment mu (Debye): 0.9121
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1528.4359
Zero-point vibrational energy (Hartree): 0.154927
Internal energy at 0 K (Hartree): -423.005775
Internal energy at 298.15 K (Hartree): -422.994935
Enthalpy at 298.15 K (Hartree): -422.993991
Free energy at 298.15 K (Hartree): -423.043327
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -1848.9446008471
Atomization energy at 298.15 K (kcal/mol): -1859.0292979861
Atomization enthalpy at 298.15 K (kcal/mol): -1869.698206004
Atomization free energy at 298.15 K (kcal/mol): -1722.997896966