Molecule SMILES: CCOCC(O)C#C
Rotational constants A, B, C (GHz): 3.5312, 1.03699, 0.84445
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1367.6167
Zero-point vibrational energy (Hartree): 0.150039
Internal energy at 0 K (Hartree): -384.890027
Internal energy at 298.15 K (Hartree): -384.880096
Enthalpy at 298.15 K (Hartree): -384.879152
Free energy at 298.15 K (Hartree): -384.925557
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -1680.159740063
Atomization energy at 298.15 K (kcal/mol): -1689.92566263
Atomization enthalpy at 298.15 K (kcal/mol): -1700.002202152
Atomization free energy at 298.15 K (kcal/mol): -1562.071331389