Molecule SMILES: CC12OC3C1(O)CC23O
Rotational constants A, B, C (GHz): 2.36857, 1.72545, 1.48627
Dipole moment mu (Debye): 3.5095
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 970.1615
Zero-point vibrational energy (Hartree): 0.132768
Internal energy at 0 K (Hartree): -458.869572
Internal energy at 298.15 K (Hartree): -458.860959
Enthalpy at 298.15 K (Hartree): -458.860014
Free energy at 298.15 K (Hartree): -458.902086
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1627.1427596711
Atomization energy at 298.15 K (kcal/mol): -1636.847186356
Atomization enthalpy at 298.15 K (kcal/mol): -1646.329474855
Atomization free energy at 298.15 K (kcal/mol): -1511.149603548