Molecule SMILES: COC(=O)C(C)C#CC
Rotational constants A, B, C (GHz): 2.20955, 0.98016, 0.75892
Dipole moment mu (Debye): 1.7439
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1583.6166
Zero-point vibrational energy (Hartree): 0.155567
Internal energy at 0 K (Hartree): -423.040419
Internal energy at 298.15 K (Hartree): -423.029151
Enthalpy at 298.15 K (Hartree): -423.028207
Free energy at 298.15 K (Hartree): -423.07957
Heat capacity at 298.15 K (cal/mol K): 37.151
Atomization energy at 0 K (kcal/mol): -1870.684022643
Atomization energy at 298.15 K (kcal/mol): -1880.50014593
Atomization enthalpy at 298.15 K (kcal/mol): -1891.169053948
Atomization free energy at 298.15 K (kcal/mol): -1745.740705653