Molecule SMILES: COCC(=O)C1COC1
Rotational constants A, B, C (GHz): 2.79449, 1.0552, 0.8248
Dipole moment mu (Debye): 3.8023
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1410.8127
Zero-point vibrational energy (Hartree): 0.156957
Internal energy at 0 K (Hartree): -460.136368
Internal energy at 298.15 K (Hartree): -460.126571
Enthalpy at 298.15 K (Hartree): -460.125627
Free energy at 298.15 K (Hartree): -460.172921
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1794.2170309211
Atomization energy at 298.15 K (kcal/mol): -1804.9555924381
Atomization enthalpy at 298.15 K (kcal/mol): -1815.6245004561
Atomization free energy at 298.15 K (kcal/mol): -1667.387421877