Molecule SMILES: CC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 4.2968, 1.63896, 1.46396
Dipole moment mu (Debye): 3.4383
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 900.2696
Zero-point vibrational energy (Hartree): 0.129377
Internal energy at 0 K (Hartree): -383.708911
Internal energy at 298.15 K (Hartree): -383.701379
Enthalpy at 298.15 K (Hartree): -383.700435
Free energy at 298.15 K (Hartree): -383.741284
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1566.8504399331
Atomization energy at 298.15 K (kcal/mol): -1576.344651103
Atomization enthalpy at 298.15 K (kcal/mol): -1585.235198615
Atomization free energy at 298.15 K (kcal/mol): -1460.151947118