Molecule SMILES: OCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.5707, 1.09431, 1.02434
Dipole moment mu (Debye): 1.7075
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1170.1396
Zero-point vibrational energy (Hartree): 0.153015
Internal energy at 0 K (Hartree): -384.898349
Internal energy at 298.15 K (Hartree): -384.890197
Enthalpy at 298.15 K (Hartree): -384.889253
Free energy at 298.15 K (Hartree): -384.931416
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1685.3818699611
Atomization energy at 298.15 K (kcal/mol): -1696.2641310391
Atomization enthalpy at 298.15 K (kcal/mol): -1706.340670561
Atomization free energy at 298.15 K (kcal/mol): -1565.7479066201