Molecule SMILES: COC(C)C(C)(O)C=O
Rotational constants A, B, C (GHz): 1.94002, 1.4447, 1.10073
Dipole moment mu (Debye): 1.7579
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1238.2981
Zero-point vibrational energy (Hartree): 0.177635
Internal energy at 0 K (Hartree): -461.366797
Internal energy at 298.15 K (Hartree): -461.355663
Enthalpy at 298.15 K (Hartree): -461.354718
Free energy at 298.15 K (Hartree): -461.403378
Heat capacity at 298.15 K (cal/mol K): 39.52
Atomization energy at 0 K (kcal/mol): -1938.4706823681
Atomization energy at 298.15 K (kcal/mol): -1950.14736984
Atomization enthalpy at 298.15 K (kcal/mol): -1962.001642359
Atomization free energy at 298.15 K (kcal/mol): -1798.2876818041