Molecule SMILES: CC(C=O)C1(O)COC1
Rotational constants A, B, C (GHz): 2.23921, 1.3731, 1.134
Dipole moment mu (Debye): 2.7884
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1165.293
Zero-point vibrational energy (Hartree): 0.156035
Internal energy at 0 K (Hartree): -460.145004
Internal energy at 298.15 K (Hartree): -460.135269
Enthalpy at 298.15 K (Hartree): -460.134325
Free energy at 298.15 K (Hartree): -460.179972
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1799.636198645
Atomization energy at 298.15 K (kcal/mol): -1810.4136657201
Atomization enthalpy at 298.15 K (kcal/mol): -1821.082573738
Atomization free energy at 298.15 K (kcal/mol): -1671.8119878361