Molecule SMILES: CC(O)C1COC1(C)C
Rotational constants A, B, C (GHz): 2.36879, 1.24618, 1.02168
Dipole moment mu (Debye): 2.0636
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1307.2221
Zero-point vibrational energy (Hartree): 0.202881
Internal energy at 0 K (Hartree): -425.419873
Internal energy at 298.15 K (Hartree): -425.409316
Enthalpy at 298.15 K (Hartree): -425.408372
Free energy at 298.15 K (Hartree): -425.455053
Heat capacity at 298.15 K (cal/mol K): 39.491
Atomization energy at 0 K (kcal/mol): -2108.1095829011
Atomization energy at 298.15 K (kcal/mol): -2121.926076063
Atomization enthalpy at 298.15 K (kcal/mol): -2134.966968101
Atomization free energy at 298.15 K (kcal/mol): -1953.9325041281