Molecule SMILES: CCOC(C)(CO)C#C
Rotational constants A, B, C (GHz): 2.05748, 1.13515, 1.03052
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1355.2228
Zero-point vibrational energy (Hartree): 0.178089
Internal energy at 0 K (Hartree): -424.1787
Internal energy at 298.15 K (Hartree): -424.167699
Enthalpy at 298.15 K (Hartree): -424.166755
Free energy at 298.15 K (Hartree): -424.214707
Heat capacity at 298.15 K (cal/mol K): 40.087
Atomization energy at 0 K (kcal/mol): -1957.1139747581
Atomization energy at 298.15 K (kcal/mol): -1968.8747484361
Atomization enthalpy at 298.15 K (kcal/mol): -1980.7296484641
Atomization free energy at 298.15 K (kcal/mol): -1816.8268077001