Molecule SMILES: CC(=O)C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.37663, 1.37287, 1.12218
Dipole moment mu (Debye): 2.4541
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1085.6388
Zero-point vibrational energy (Hartree): 0.133868
Internal energy at 0 K (Hartree): -421.768161
Internal energy at 298.15 K (Hartree): -421.760118
Enthalpy at 298.15 K (Hartree): -421.759174
Free energy at 298.15 K (Hartree): -421.801044
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1700.1822972351
Atomization energy at 298.15 K (kcal/mol): -1710.2450315591
Atomization enthalpy at 298.15 K (kcal/mol): -1719.727947567
Atomization free energy at 298.15 K (kcal/mol): -1584.676715605