Molecule SMILES: CC#CC1OCC2OC12
Rotational constants A, B, C (GHz): 4.1486, 0.93964, 0.84754
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1399.5357
Zero-point vibrational energy (Hartree): 0.134788
Internal energy at 0 K (Hartree): -421.776817
Internal energy at 298.15 K (Hartree): -421.768123
Enthalpy at 298.15 K (Hartree): -421.767179
Free energy at 298.15 K (Hartree): -421.812231
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1705.6140151391
Atomization energy at 298.15 K (kcal/mol): -1715.268241104
Atomization enthalpy at 298.15 K (kcal/mol): -1724.751157112
Atomization free energy at 298.15 K (kcal/mol): -1591.696658788