Molecule SMILES: CC1OC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.35615, 1.86914, 1.32238
Dipole moment mu (Debye): 2.9183
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 934.4691
Zero-point vibrational energy (Hartree): 0.129549
Internal energy at 0 K (Hartree): -420.932076
Internal energy at 298.15 K (Hartree): -420.924227
Enthalpy at 298.15 K (Hartree): -420.923282
Free energy at 298.15 K (Hartree): -420.964408
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1570.2126331551
Atomization energy at 298.15 K (kcal/mol): -1579.507296463
Atomization enthalpy at 298.15 K (kcal/mol): -1588.397216466
Atomization free energy at 298.15 K (kcal/mol): -1463.232388799