Molecule SMILES: CC#CC1C2OC1C2O
Rotational constants A, B, C (GHz): 4.769, 0.83013, 0.77017
Dipole moment mu (Debye): 1.5886
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1502.686
Zero-point vibrational energy (Hartree): 0.133713
Internal energy at 0 K (Hartree): -421.72219
Internal energy at 298.15 K (Hartree): -421.713182
Enthalpy at 298.15 K (Hartree): -421.712237
Free energy at 298.15 K (Hartree): -421.757744
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1671.3350809961
Atomization energy at 298.15 K (kcal/mol): -1680.7922691351
Atomization enthalpy at 298.15 K (kcal/mol): -1690.2745576341
Atomization free energy at 298.15 K (kcal/mol): -1557.5055759051