Molecule SMILES: CC(O)CC1OC1(C)C
Rotational constants A, B, C (GHz): 2.90839, 0.84071, 0.78711
Dipole moment mu (Debye): 1.5825
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1615.0176
Zero-point vibrational energy (Hartree): 0.201912
Internal energy at 0 K (Hartree): -425.421981
Internal energy at 298.15 K (Hartree): -425.410931
Enthalpy at 298.15 K (Hartree): -425.409986
Free energy at 298.15 K (Hartree): -425.458552
Heat capacity at 298.15 K (cal/mol K): 40.472
Atomization energy at 0 K (kcal/mol): -2109.4323718731
Atomization energy at 298.15 K (kcal/mol): -2122.939503098
Atomization enthalpy at 298.15 K (kcal/mol): -2135.979767627
Atomization free energy at 298.15 K (kcal/mol): -1956.128158119