Molecule SMILES: OC12CC1(C#C)C1OC21
Rotational constants A, B, C (GHz): 2.4793, 1.6656, 1.34974
Dipole moment mu (Debye): 1.1341
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 980.6574
Zero-point vibrational energy (Hartree): 0.110458
Internal energy at 0 K (Hartree): -420.525813
Internal energy at 298.15 K (Hartree): -420.518023
Enthalpy at 298.15 K (Hartree): -420.517078
Free energy at 298.15 K (Hartree): -420.557846
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1548.4493660171
Atomization energy at 298.15 K (kcal/mol): -1556.8937546301
Atomization enthalpy at 298.15 K (kcal/mol): -1565.190051119
Atomization free energy at 298.15 K (kcal/mol): -1445.781363509