Molecule SMILES: CC(C)(CCOC)C=O
Rotational constants A, B, C (GHz): 3.36516, 0.70326, 0.6806
Dipole moment mu (Debye): 3.0786
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1779.3459
Zero-point vibrational energy (Hartree): 0.201445
Internal energy at 0 K (Hartree): -425.430809
Internal energy at 298.15 K (Hartree): -425.41925
Enthalpy at 298.15 K (Hartree): -425.418305
Free energy at 298.15 K (Hartree): -425.468579
Heat capacity at 298.15 K (cal/mol K): 40.21
Atomization energy at 0 K (kcal/mol): -2114.9720213251
Atomization energy at 298.15 K (kcal/mol): -2128.159750469
Atomization enthalpy at 298.15 K (kcal/mol): -2141.200014998
Atomization free energy at 298.15 K (kcal/mol): -1962.4201908621