Molecule SMILES: COCC1OC2CC2O1
Rotational constants A, B, C (GHz): 3.19593, 1.19354, 1.10787
Dipole moment mu (Debye): 0.3952
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1196.4845
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -460.121164
Internal energy at 298.15 K (Hartree): -460.112441
Enthalpy at 298.15 K (Hartree): -460.111496
Free energy at 298.15 K (Hartree): -460.155536
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1784.6763840851
Atomization energy at 298.15 K (kcal/mol): -1796.088890268
Atomization enthalpy at 298.15 K (kcal/mol): -1806.757170777
Atomization free energy at 298.15 K (kcal/mol): -1656.478177912