Molecule SMILES: OCCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.42418, 0.91338, 0.89851
Dipole moment mu (Debye): 0.9813
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1346.2978
Zero-point vibrational energy (Hartree): 0.15887
Internal energy at 0 K (Hartree): -422.947201
Internal energy at 298.15 K (Hartree): -422.93894
Enthalpy at 298.15 K (Hartree): -422.937996
Free energy at 298.15 K (Hartree): -422.980626
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1812.1888886811
Atomization energy at 298.15 K (kcal/mol): -1823.891931531
Atomization enthalpy at 298.15 K (kcal/mol): -1834.560839549
Atomization free energy at 298.15 K (kcal/mol): -1683.652455157