Molecule SMILES: CC(C)(C#C)OC=O
Rotational constants A, B, C (GHz): 3.44053, 1.31674, 1.20449
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1053.918
Zero-point vibrational energy (Hartree): 0.12615
Internal energy at 0 K (Hartree): -383.727088
Internal energy at 298.15 K (Hartree): -383.717959
Enthalpy at 298.15 K (Hartree): -383.717015
Free energy at 298.15 K (Hartree): -383.760489
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1578.256671026
Atomization energy at 298.15 K (kcal/mol): -1586.748750323
Atomization enthalpy at 298.15 K (kcal/mol): -1595.639297835
Atomization free energy at 298.15 K (kcal/mol): -1472.203257463