Molecule SMILES: C#CC(=O)C1(COC1)O
Rotational constants A, B, C (GHz): 3.14503, 1.25479, 1.06882
Dipole moment mu (Debye): 3.9344
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1118.1431
Zero-point vibrational energy (Hartree): 0.109108
Internal energy at 0 K (Hartree): -457.704189
Internal energy at 298.15 K (Hartree): -457.695162
Enthalpy at 298.15 K (Hartree): -457.694217
Free energy at 298.15 K (Hartree): -457.738943
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1523.7060586381
Atomization energy at 298.15 K (kcal/mol): -1531.373591109
Atomization enthalpy at 298.15 K (kcal/mol): -1539.669887598
Atomization free energy at 298.15 K (kcal/mol): -1422.489484447