Molecule SMILES: COC(=O)CC(C)C=O
Rotational constants A, B, C (GHz): 3.40432, 0.80921, 0.71491
Dipole moment mu (Debye): 1.8543
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1603.4819
Zero-point vibrational energy (Hartree): 0.155548
Internal energy at 0 K (Hartree): -460.213086
Internal energy at 298.15 K (Hartree): -460.202531
Enthalpy at 298.15 K (Hartree): -460.201587
Free energy at 298.15 K (Hartree): -460.250322
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1842.3582663831
Atomization energy at 298.15 K (kcal/mol): -1852.6211760781
Atomization enthalpy at 298.15 K (kcal/mol): -1863.290084096
Atomization free energy at 298.15 K (kcal/mol): -1715.957245986