Molecule SMILES: CCOC(COC)C#C
Rotational constants A, B, C (GHz): 1.90382, 1.15175, 0.86154
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1467.9105
Zero-point vibrational energy (Hartree): 0.178416
Internal energy at 0 K (Hartree): -424.168106
Internal energy at 298.15 K (Hartree): -424.157002
Enthalpy at 298.15 K (Hartree): -424.156058
Free energy at 298.15 K (Hartree): -424.205242
Heat capacity at 298.15 K (cal/mol K): 38.611
Atomization energy at 0 K (kcal/mol): -1950.4661444121
Atomization energy at 298.15 K (kcal/mol): -1962.1622846631
Atomization enthalpy at 298.15 K (kcal/mol): -1974.017184691
Atomization free energy at 298.15 K (kcal/mol): -1810.8874350151