Molecule SMILES: CC1=CCC2OCOC12
Rotational constants A, B, C (GHz): 2.5973, 1.76632, 1.23739
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1046.1995
Zero-point vibrational energy (Hartree): 0.161057
Internal energy at 0 K (Hartree): -423.048371
Internal energy at 298.15 K (Hartree): -423.04056
Enthalpy at 298.15 K (Hartree): -423.039616
Free energy at 298.15 K (Hartree): -423.080916
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1875.673974211
Atomization energy at 298.15 K (kcal/mol): -1887.6593961111
Atomization enthalpy at 298.15 K (kcal/mol): -1898.3283041291
Atomization free energy at 298.15 K (kcal/mol): -1746.5853327671