Molecule SMILES: CC#CC(O)COC=O
Rotational constants A, B, C (GHz): 5.80463, 0.60682, 0.57371
Dipole moment mu (Debye): 6.1608
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1886.2365
Zero-point vibrational energy (Hartree): 0.132363
Internal energy at 0 K (Hartree): -458.95256
Internal energy at 298.15 K (Hartree): -458.942012
Enthalpy at 298.15 K (Hartree): -458.941068
Free energy at 298.15 K (Hartree): -458.990318
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1679.2184765631
Atomization energy at 298.15 K (kcal/mol): -1687.708673333
Atomization enthalpy at 298.15 K (kcal/mol): -1697.191589341
Atomization free energy at 298.15 K (kcal/mol): -1566.515977636