Molecule SMILES: CC12OC3C1C=CC23O
Rotational constants A, B, C (GHz): 2.25478, 2.02003, 1.71472
Dipole moment mu (Debye): 2.4621
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 904.5254
Zero-point vibrational energy (Hartree): 0.134146
Internal energy at 0 K (Hartree): -421.751912
Internal energy at 298.15 K (Hartree): -421.744172
Enthalpy at 298.15 K (Hartree): -421.743228
Free energy at 298.15 K (Hartree): -421.783475
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1689.9859034941
Atomization energy at 298.15 K (kcal/mol): -1700.2387730451
Atomization enthalpy at 298.15 K (kcal/mol): -1709.721689053
Atomization free energy at 298.15 K (kcal/mol): -1573.652009984