Molecule SMILES: CC#CC1OC(C)C1=O
Rotational constants A, B, C (GHz): 2.79389, 0.92194, 0.84881
Dipole moment mu (Debye): 1.2237
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1467.5056
Zero-point vibrational energy (Hartree): 0.132324
Internal energy at 0 K (Hartree): -421.801006
Internal energy at 298.15 K (Hartree): -421.791092
Enthalpy at 298.15 K (Hartree): -421.790148
Free energy at 298.15 K (Hartree): -421.838103
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1720.79283034
Atomization energy at 298.15 K (kcal/mol): -1729.681495325
Atomization enthalpy at 298.15 K (kcal/mol): -1739.164411333
Atomization free energy at 298.15 K (kcal/mol): -1607.931571636