Molecule SMILES: CC12OC3C1C1OC1C23
Rotational constants A, B, C (GHz): 3.02363, 1.9159, 1.56336
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 884.4069
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -421.73954
Internal energy at 298.15 K (Hartree): -421.732827
Enthalpy at 298.15 K (Hartree): -421.731883
Free energy at 298.15 K (Hartree): -421.77024
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1682.222362146
Atomization energy at 298.15 K (kcal/mol): -1693.1196834401
Atomization enthalpy at 298.15 K (kcal/mol): -1702.602599448
Atomization free energy at 298.15 K (kcal/mol): -1565.346928369