Molecule SMILES: CC(O)C1OC1(C)CO
Rotational constants A, B, C (GHz): 3.27663, 0.88071, 0.82872
Dipole moment mu (Debye): 1.8906
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1489.9029
Zero-point vibrational energy (Hartree): 0.178908
Internal energy at 0 K (Hartree): -461.342335
Internal energy at 298.15 K (Hartree): -461.331541
Enthalpy at 298.15 K (Hartree): -461.330597
Free energy at 298.15 K (Hartree): -461.378515
Heat capacity at 298.15 K (cal/mol K): 38.993
Atomization energy at 0 K (kcal/mol): -1923.1205572101
Atomization energy at 298.15 K (kcal/mol): -1935.010597742
Atomization enthalpy at 298.15 K (kcal/mol): -1946.86549777
Atomization free energy at 298.15 K (kcal/mol): -1782.685925537