Molecule SMILES: CC(CO)C1CCOC1
Rotational constants A, B, C (GHz): 3.3721, 0.89776, 0.74585
Dipole moment mu (Debye): 1.5332
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1551.1598
Zero-point vibrational energy (Hartree): 0.205677
Internal energy at 0 K (Hartree): -425.428109
Internal energy at 298.15 K (Hartree): -425.417967
Enthalpy at 298.15 K (Hartree): -425.417023
Free energy at 298.15 K (Hartree): -425.464007
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -2113.2777470251
Atomization energy at 298.15 K (kcal/mol): -2127.354656422
Atomization enthalpy at 298.15 K (kcal/mol): -2140.39554846
Atomization free energy at 298.15 K (kcal/mol): -1959.551219714