Molecule SMILES: C#CC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.26488, 1.43403, 1.337
Dipole moment mu (Debye): 1.2667
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1000.5331
Zero-point vibrational energy (Hartree): 0.137676
Internal energy at 0 K (Hartree): -421.798316
Internal energy at 298.15 K (Hartree): -421.791144
Enthalpy at 298.15 K (Hartree): -421.7902
Free energy at 298.15 K (Hartree): -421.829923
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1719.1048311301
Atomization energy at 298.15 K (kcal/mol): -1729.714125793
Atomization enthalpy at 298.15 K (kcal/mol): -1739.1970418011
Atomization free energy at 298.15 K (kcal/mol): -1602.7985480161