Molecule SMILES: OCCC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.97612, 0.9583, 0.91384
Dipole moment mu (Debye): 0.8859
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1332.7743
Zero-point vibrational energy (Hartree): 0.159097
Internal energy at 0 K (Hartree): -422.948444
Internal energy at 298.15 K (Hartree): -422.940137
Enthalpy at 298.15 K (Hartree): -422.939193
Free energy at 298.15 K (Hartree): -422.982038
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1812.9688823681
Atomization energy at 298.15 K (kcal/mol): -1824.6430598041
Atomization enthalpy at 298.15 K (kcal/mol): -1835.311967822
Atomization free energy at 298.15 K (kcal/mol): -1684.5384978651