Molecule SMILES: CCOC(C)C#C
Rotational constants A, B, C (GHz): 4.96466, 1.44604, 1.19112
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1022.7847
Zero-point vibrational energy (Hartree): 0.144989
Internal energy at 0 K (Hartree): -309.678054
Internal energy at 298.15 K (Hartree): -309.669245
Enthalpy at 298.15 K (Hartree): -309.668301
Free energy at 298.15 K (Hartree): -309.711706
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1587.668678517
Atomization energy at 298.15 K (kcal/mol): -1597.250113438
Atomization enthalpy at 298.15 K (kcal/mol): -1606.734284464
Atomization free energy at 298.15 K (kcal/mol): -1477.784950018