Molecule SMILES: CC(CC#C)OC=O
Rotational constants A, B, C (GHz): 2.12092, 1.87, 1.05022
Dipole moment mu (Debye): 4.1018
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1095.6345
Zero-point vibrational energy (Hartree): 0.127137
Internal energy at 0 K (Hartree): -383.734522
Internal energy at 298.15 K (Hartree): -383.725502
Enthalpy at 298.15 K (Hartree): -383.724558
Free energy at 298.15 K (Hartree): -383.768657
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1582.9215729321
Atomization energy at 298.15 K (kcal/mol): -1591.4820507101
Atomization enthalpy at 298.15 K (kcal/mol): -1600.372598222
Atomization free energy at 298.15 K (kcal/mol): -1477.3287509751