Molecule SMILES: OCC1C(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.60675, 1.33423, 0.97143
Dipole moment mu (Debye): 2.5872
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1189.6245
Zero-point vibrational energy (Hartree): 0.133937
Internal energy at 0 K (Hartree): -458.936838
Internal energy at 298.15 K (Hartree): -458.928293
Enthalpy at 298.15 K (Hartree): -458.927349
Free energy at 298.15 K (Hartree): -458.970427
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1669.3527800651
Atomization energy at 298.15 K (kcal/mol): -1679.099877362
Atomization enthalpy at 298.15 K (kcal/mol): -1688.58279337
Atomization free energy at 298.15 K (kcal/mol): -1554.034196117