Molecule SMILES: CC12OC3C=CC1OC23
Rotational constants A, B, C (GHz): 2.84467, 1.98, 1.6947
Dipole moment mu (Debye): 0.2749
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 873.1931
Zero-point vibrational energy (Hartree): 0.136693
Internal energy at 0 K (Hartree): -421.781072
Internal energy at 298.15 K (Hartree): -421.774345
Enthalpy at 298.15 K (Hartree): -421.7734
Free energy at 298.15 K (Hartree): -421.811697
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1708.2840659341
Atomization energy at 298.15 K (kcal/mol): -1719.1726021021
Atomization enthalpy at 298.15 K (kcal/mol): -1728.654890601
Atomization free energy at 298.15 K (kcal/mol): -1591.3615689821