Molecule SMILES: CCOCC(O)CC#C
Rotational constants A, B, C (GHz): 2.68257, 0.79134, 0.72358
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1672.7822
Zero-point vibrational energy (Hartree): 0.178416
Internal energy at 0 K (Hartree): -424.178821
Internal energy at 298.15 K (Hartree): -424.167688
Enthalpy at 298.15 K (Hartree): -424.166743
Free energy at 298.15 K (Hartree): -424.216407
Heat capacity at 298.15 K (cal/mol K): 39.367
Atomization energy at 0 K (kcal/mol): -1957.1899033471
Atomization energy at 298.15 K (kcal/mol): -1968.867845837
Atomization enthalpy at 298.15 K (kcal/mol): -1980.722118356
Atomization free energy at 298.15 K (kcal/mol): -1817.8935730001