Molecule SMILES: OCC12CC(CO1)C2O
Rotational constants A, B, C (GHz): 2.65905, 1.45172, 1.28707
Dipole moment mu (Debye): 3.5282
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1065.0251
Zero-point vibrational energy (Hartree): 0.159742
Internal energy at 0 K (Hartree): -460.13208
Internal energy at 298.15 K (Hartree): -460.123789
Enthalpy at 298.15 K (Hartree): -460.122845
Free energy at 298.15 K (Hartree): -460.164721
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1791.5262723291
Atomization energy at 298.15 K (kcal/mol): -1803.2098624
Atomization enthalpy at 298.15 K (kcal/mol): -1813.878770418
Atomization free energy at 298.15 K (kcal/mol): -1662.2418480771