Molecule SMILES: O=C1C=CC2C3OC3C12
Rotational constants A, B, C (GHz): 2.9893, 1.84579, 1.44796
Dipole moment mu (Debye): 4.1372
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 893.0606
Zero-point vibrational energy (Hartree): 0.113739
Internal energy at 0 K (Hartree): -420.609296
Internal energy at 298.15 K (Hartree): -420.602809
Enthalpy at 298.15 K (Hartree): -420.601864
Free energy at 298.15 K (Hartree): -420.640227
Heat capacity at 298.15 K (cal/mol K): 25.783
Atomization energy at 0 K (kcal/mol): -1600.835699864
Atomization energy at 298.15 K (kcal/mol): -1610.097732704
Atomization enthalpy at 298.15 K (kcal/mol): -1618.394029193
Atomization free energy at 298.15 K (kcal/mol): -1497.4761824381