Molecule SMILES: CC(C)C(=O)C(=O)OC
Rotational constants A, B, C (GHz): 3.27177, 0.98484, 0.84202
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1438.9526
Zero-point vibrational energy (Hartree): 0.155673
Internal energy at 0 K (Hartree): -460.211784
Internal energy at 298.15 K (Hartree): -460.201086
Enthalpy at 298.15 K (Hartree): -460.200142
Free energy at 298.15 K (Hartree): -460.248643
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1841.5412496651
Atomization energy at 298.15 K (kcal/mol): -1851.714425573
Atomization enthalpy at 298.15 K (kcal/mol): -1862.3833335911
Atomization free energy at 298.15 K (kcal/mol): -1714.903658375