Molecule SMILES: CC#CC(=O)OC1CC1
Rotational constants A, B, C (GHz): 4.48479, 0.70946, 0.64587
Dipole moment mu (Debye): 2.3413
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1759.6154
Zero-point vibrational energy (Hartree): 0.133169
Internal energy at 0 K (Hartree): -421.814224
Internal energy at 298.15 K (Hartree): -421.804377
Enthalpy at 298.15 K (Hartree): -421.803433
Free energy at 298.15 K (Hartree): -421.854162
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1729.0872443021
Atomization energy at 298.15 K (kcal/mol): -1738.01795239
Atomization enthalpy at 298.15 K (kcal/mol): -1747.500868398
Atomization free energy at 298.15 K (kcal/mol): -1618.008738667