Molecule SMILES: CCC(C)(OC=O)C=O
Rotational constants A, B, C (GHz): 1.79672, 1.3545, 0.94776
Dipole moment mu (Debye): 2.6975
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1310.1957
Zero-point vibrational energy (Hartree): 0.15458
Internal energy at 0 K (Hartree): -460.198318
Internal energy at 298.15 K (Hartree): -460.187819
Enthalpy at 298.15 K (Hartree): -460.186875
Free energy at 298.15 K (Hartree): -460.234202
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1833.091213471
Atomization energy at 298.15 K (kcal/mol): -1843.38926367
Atomization enthalpy at 298.15 K (kcal/mol): -1854.058171688
Atomization free energy at 298.15 K (kcal/mol): -1705.841800906