Molecule SMILES: COC(C#C)C(O)CO
Rotational constants A, B, C (GHz): 2.49306, 1.03673, 0.8502
Dipole moment mu (Debye): 3.2918
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1407.6794
Zero-point vibrational energy (Hartree): 0.155887
Internal energy at 0 K (Hartree): -460.103911
Internal energy at 298.15 K (Hartree): -460.093415
Enthalpy at 298.15 K (Hartree): -460.092471
Free energy at 298.15 K (Hartree): -460.139613
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -1773.8499713081
Atomization energy at 298.15 K (kcal/mol): -1784.149904034
Atomization enthalpy at 298.15 K (kcal/mol): -1794.818812052
Atomization free energy at 298.15 K (kcal/mol): -1646.486352105