Molecule SMILES: COCC1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.58298, 1.12052, 1.02175
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1290.2323
Zero-point vibrational energy (Hartree): 0.155418
Internal energy at 0 K (Hartree): -460.148151
Internal energy at 298.15 K (Hartree): -460.138133
Enthalpy at 298.15 K (Hartree): -460.137189
Free energy at 298.15 K (Hartree): -460.183801
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1801.6109694681
Atomization energy at 298.15 K (kcal/mol): -1812.210851496
Atomization enthalpy at 298.15 K (kcal/mol): -1822.879759514
Atomization free energy at 298.15 K (kcal/mol): -1674.2147197971