Molecule SMILES: OC12CC(=O)C1C2C#C
Rotational constants A, B, C (GHz): 1.97453, 1.78188, 1.14964
Dipole moment mu (Debye): 3.4953
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1064.4794
Zero-point vibrational energy (Hartree): 0.109875
Internal energy at 0 K (Hartree): -420.572971
Internal energy at 298.15 K (Hartree): -420.564667
Enthalpy at 298.15 K (Hartree): -420.563723
Free energy at 298.15 K (Hartree): -420.605755
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1578.0414354391
Atomization energy at 298.15 K (kcal/mol): -1586.163284426
Atomization enthalpy at 298.15 K (kcal/mol): -1594.460208424
Atomization free energy at 298.15 K (kcal/mol): -1475.84469219