Molecule SMILES: CC(C)C(=O)OCC=O
Rotational constants A, B, C (GHz): 3.90292, 0.82281, 0.73764
Dipole moment mu (Debye): 3.7291
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1565.3269
Zero-point vibrational energy (Hartree): 0.15536
Internal energy at 0 K (Hartree): -460.21072
Internal energy at 298.15 K (Hartree): -460.200252
Enthalpy at 298.15 K (Hartree): -460.199307
Free energy at 298.15 K (Hartree): -460.247943
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1840.8735800891
Atomization energy at 298.15 K (kcal/mol): -1851.191083067
Atomization enthalpy at 298.15 K (kcal/mol): -1861.859363576
Atomization free energy at 298.15 K (kcal/mol): -1714.4644020751