Molecule SMILES: C#CC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 2.84059, 1.3206, 1.02454
Dipole moment mu (Debye): 2.8565
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1162.7537
Zero-point vibrational energy (Hartree): 0.134119
Internal energy at 0 K (Hartree): -421.737029
Internal energy at 298.15 K (Hartree): -421.728447
Enthalpy at 298.15 K (Hartree): -421.727503
Free energy at 298.15 K (Hartree): -421.770897
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1680.6466870471
Atomization energy at 298.15 K (kcal/mol): -1690.3711940201
Atomization enthalpy at 298.15 K (kcal/mol): -1699.8541100281
Atomization free energy at 298.15 K (kcal/mol): -1565.759201782