Molecule SMILES: OC1COC(CC=O)C1
Rotational constants A, B, C (GHz): 3.36871, 0.9391, 0.8921
Dipole moment mu (Debye): 4.7718
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1359.0716
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -460.172345
Internal energy at 298.15 K (Hartree): -460.163169
Enthalpy at 298.15 K (Hartree): -460.162225
Free energy at 298.15 K (Hartree): -460.207396
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1816.7929222141
Atomization energy at 298.15 K (kcal/mol): -1827.92116682
Atomization enthalpy at 298.15 K (kcal/mol): -1838.590074838
Atomization free energy at 298.15 K (kcal/mol): -1689.0207946521