Molecule SMILES: CCOC(C)C(O)C#C
Rotational constants A, B, C (GHz): 1.91575, 1.15808, 0.88352
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1444.8792
Zero-point vibrational energy (Hartree): 0.178366
Internal energy at 0 K (Hartree): -424.185225
Internal energy at 298.15 K (Hartree): -424.174139
Enthalpy at 298.15 K (Hartree): -424.173194
Free energy at 298.15 K (Hartree): -424.222086
Heat capacity at 298.15 K (cal/mol K): 39.622
Atomization energy at 0 K (kcal/mol): -1961.2084709831
Atomization energy at 298.15 K (kcal/mol): -1972.9159063961
Atomization enthalpy at 298.15 K (kcal/mol): -1984.7701789151
Atomization free energy at 298.15 K (kcal/mol): -1821.4571966111