Molecule SMILES: OC1COC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.31763, 1.88987, 1.15344
Dipole moment mu (Debye): 4.9373
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1009.6695
Zero-point vibrational energy (Hartree): 0.111999
Internal energy at 0 K (Hartree): -494.906754
Internal energy at 298.15 K (Hartree): -494.898721
Enthalpy at 298.15 K (Hartree): -494.897777
Free energy at 298.15 K (Hartree): -494.939672
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1514.1415664601
Atomization energy at 298.15 K (kcal/mol): -1522.432215368
Atomization enthalpy at 298.15 K (kcal/mol): -1530.729139366
Atomization free energy at 298.15 K (kcal/mol): -1411.5168620731