Molecule SMILES: OC1C2OC(CC#C)C12
Rotational constants A, B, C (GHz): 3.29797, 1.09454, 1.02311
Dipole moment mu (Debye): 1.5183
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1209.6125
Zero-point vibrational energy (Hartree): 0.134306
Internal energy at 0 K (Hartree): -421.736932
Internal energy at 298.15 K (Hartree): -421.728521
Enthalpy at 298.15 K (Hartree): -421.727577
Free energy at 298.15 K (Hartree): -421.770241
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1680.5858186741
Atomization energy at 298.15 K (kcal/mol): -1690.417629686
Atomization enthalpy at 298.15 K (kcal/mol): -1699.900545694
Atomization free energy at 298.15 K (kcal/mol): -1565.347555878