Molecule SMILES: CC#CC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.329, 1.00872, 0.83855
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1375.1505
Zero-point vibrational energy (Hartree): 0.109621
Internal energy at 0 K (Hartree): -420.576559
Internal energy at 298.15 K (Hartree): -420.567742
Enthalpy at 298.15 K (Hartree): -420.566798
Free energy at 298.15 K (Hartree): -420.612157
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1580.292937731
Atomization energy at 298.15 K (kcal/mol): -1588.092874601
Atomization enthalpy at 298.15 K (kcal/mol): -1596.389798599
Atomization free energy at 298.15 K (kcal/mol): -1479.8620048081