Molecule SMILES: OC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.37103, 2.62738, 2.08408
Dipole moment mu (Debye): 0.9421
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 707.5328
Zero-point vibrational energy (Hartree): 0.131966
Internal energy at 0 K (Hartree): -383.691122
Internal energy at 298.15 K (Hartree): -383.685111
Enthalpy at 298.15 K (Hartree): -383.684167
Free energy at 298.15 K (Hartree): -383.72075
Heat capacity at 298.15 K (cal/mol K): 25.159
Atomization energy at 0 K (kcal/mol): -1555.6876823321
Atomization energy at 298.15 K (kcal/mol): -1566.136334691
Atomization enthalpy at 298.15 K (kcal/mol): -1575.026882203
Atomization free energy at 298.15 K (kcal/mol): -1447.266677312