Molecule SMILES: OCCC12OC1CC2O
Rotational constants A, B, C (GHz): 3.12194, 1.02967, 0.89236
Dipole moment mu (Debye): 0.5711
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1339.0802
Zero-point vibrational energy (Hartree): 0.157787
Internal energy at 0 K (Hartree): -460.11734
Internal energy at 298.15 K (Hartree): -460.108139
Enthalpy at 298.15 K (Hartree): -460.107195
Free energy at 298.15 K (Hartree): -460.151869
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1782.2767896691
Atomization energy at 298.15 K (kcal/mol): -1793.38934655
Atomization enthalpy at 298.15 K (kcal/mol): -1804.058254568
Atomization free energy at 298.15 K (kcal/mol): -1654.177102409