Molecule SMILES: CC1=CC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.2448, 1.73684, 1.5469
Dipole moment mu (Debye): 1.2623
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 918.7662
Zero-point vibrational energy (Hartree): 0.137765
Internal energy at 0 K (Hartree): -421.821268
Internal energy at 298.15 K (Hartree): -421.814589
Enthalpy at 298.15 K (Hartree): -421.813645
Free energy at 298.15 K (Hartree): -421.852074
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1733.507417698
Atomization energy at 298.15 K (kcal/mol): -1744.4260742981
Atomization enthalpy at 298.15 K (kcal/mol): -1753.9089903061
Atomization free energy at 298.15 K (kcal/mol): -1616.6984998751