Molecule SMILES: C#CC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.67226, 1.63179, 1.48429
Dipole moment mu (Debye): 0.9285
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 960.9982
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -421.764817
Internal energy at 298.15 K (Hartree): -421.757348
Enthalpy at 298.15 K (Hartree): -421.756404
Free energy at 298.15 K (Hartree): -421.796596
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1698.0839071391
Atomization energy at 298.15 K (kcal/mol): -1708.506831629
Atomization enthalpy at 298.15 K (kcal/mol): -1717.989747637
Atomization free energy at 298.15 K (kcal/mol): -1581.8855555731