Molecule SMILES: CCOCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.71591, 0.94225, 0.77743
Dipole moment mu (Debye): 2.4134
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1530.1021
Zero-point vibrational energy (Hartree): 0.155205
Internal energy at 0 K (Hartree): -422.956085
Internal energy at 298.15 K (Hartree): -422.945956
Enthalpy at 298.15 K (Hartree): -422.945012
Free energy at 298.15 K (Hartree): -422.992132
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -1817.763678637
Atomization energy at 298.15 K (kcal/mol): -1828.2945346751
Atomization enthalpy at 298.15 K (kcal/mol): -1838.963442693
Atomization free energy at 298.15 K (kcal/mol): -1690.8725737111