Molecule SMILES: CC(CO)C1COCO1
Rotational constants A, B, C (GHz): 3.3882, 0.9552, 0.79412
Dipole moment mu (Debye): 0.8907
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1451.414
Zero-point vibrational energy (Hartree): 0.182064
Internal energy at 0 K (Hartree): -461.356114
Internal energy at 298.15 K (Hartree): -461.346357
Enthalpy at 298.15 K (Hartree): -461.345412
Free energy at 298.15 K (Hartree): -461.391481
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1931.7670037211
Atomization energy at 298.15 K (kcal/mol): -1944.3077710861
Atomization enthalpy at 298.15 K (kcal/mol): -1956.1620436051
Atomization free energy at 298.15 K (kcal/mol): -1790.8222072311