Molecule SMILES: CC1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.12426, 2.01405, 1.55534
Dipole moment mu (Debye): 1.7731
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 863.2565
Zero-point vibrational energy (Hartree): 0.128972
Internal energy at 0 K (Hartree): -346.52476
Internal energy at 298.15 K (Hartree): -346.517217
Enthalpy at 298.15 K (Hartree): -346.516272
Free energy at 298.15 K (Hartree): -346.556256
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1587.9698828371
Atomization energy at 298.15 K (kcal/mol): -1597.457818917
Atomization enthalpy at 298.15 K (kcal/mol): -1606.34773892
Atomization free energy at 298.15 K (kcal/mol): -1480.977088301