Molecule SMILES: CC#CC1OCOC1C
Rotational constants A, B, C (GHz): 2.5489, 1.11254, 0.92035
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1365.0983
Zero-point vibrational energy (Hartree): 0.157593
Internal energy at 0 K (Hartree): -423.00367
Internal energy at 298.15 K (Hartree): -422.993704
Enthalpy at 298.15 K (Hartree): -422.99276
Free energy at 298.15 K (Hartree): -423.041143
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1847.6236944021
Atomization energy at 298.15 K (kcal/mol): -1858.256834407
Atomization enthalpy at 298.15 K (kcal/mol): -1868.925742425
Atomization free energy at 298.15 K (kcal/mol): -1721.62741731