Molecule SMILES: CC1OC23COC2C1C3
Rotational constants A, B, C (GHz): 3.47771, 1.50696, 1.408
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1001.6467
Zero-point vibrational energy (Hartree): 0.159606
Internal energy at 0 K (Hartree): -422.911761
Internal energy at 298.15 K (Hartree): -422.904532
Enthalpy at 298.15 K (Hartree): -422.903588
Free energy at 298.15 K (Hartree): -422.942942
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1789.9499697211
Atomization energy at 298.15 K (kcal/mol): -1802.300601859
Atomization enthalpy at 298.15 K (kcal/mol): -1812.969509877
Atomization free energy at 298.15 K (kcal/mol): -1660.0054060011