Molecule SMILES: CC(=O)C1OC1(C)C=O
Rotational constants A, B, C (GHz): 3.12723, 1.01492, 0.95229
Dipole moment mu (Debye): 2.9333
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1294.3511
Zero-point vibrational energy (Hartree): 0.13099
Internal energy at 0 K (Hartree): -458.973355
Internal energy at 298.15 K (Hartree): -458.963537
Enthalpy at 298.15 K (Hartree): -458.962593
Free energy at 298.15 K (Hartree): -459.008661
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1692.2675262181
Atomization energy at 298.15 K (kcal/mol): -1701.215804558
Atomization enthalpy at 298.15 K (kcal/mol): -1710.6987205661
Atomization free energy at 298.15 K (kcal/mol): -1578.026375223