Molecule SMILES: OCCC12COCC1O2
Rotational constants A, B, C (GHz): 4.34033, 0.90109, 0.82978
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1403.1121
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -460.138177
Internal energy at 298.15 K (Hartree): -460.129335
Enthalpy at 298.15 K (Hartree): -460.12839
Free energy at 298.15 K (Hartree): -460.172377
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1795.3521947021
Atomization energy at 298.15 K (kcal/mol): -1806.6900273141
Atomization enthalpy at 298.15 K (kcal/mol): -1817.3583078231
Atomization free energy at 298.15 K (kcal/mol): -1667.0460569811