Molecule SMILES: CC(OC(C)=O)C#C
Rotational constants A, B, C (GHz): 3.84079, 1.23644, 1.06979
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1133.7978
Zero-point vibrational energy (Hartree): 0.126575
Internal energy at 0 K (Hartree): -383.746941
Internal energy at 298.15 K (Hartree): -383.737582
Enthalpy at 298.15 K (Hartree): -383.736638
Free energy at 298.15 K (Hartree): -383.782012
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1590.7146072031
Atomization energy at 298.15 K (kcal/mol): -1599.06235943
Atomization enthalpy at 298.15 K (kcal/mol): -1607.952906942
Atomization free energy at 298.15 K (kcal/mol): -1485.70913367