Molecule SMILES: OC12COCC1C1OC21
Rotational constants A, B, C (GHz): 2.42596, 1.94281, 1.49383
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 922.4875
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -458.908816
Internal energy at 298.15 K (Hartree): -458.90154
Enthalpy at 298.15 K (Hartree): -458.900596
Free energy at 298.15 K (Hartree): -458.940262
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1651.7687228671
Atomization energy at 298.15 K (kcal/mol): -1662.3121290851
Atomization enthalpy at 298.15 K (kcal/mol): -1671.795045093
Atomization free energy at 298.15 K (kcal/mol): -1535.105387132