Molecule SMILES: CC1C2OC2C=CC1=O
Rotational constants A, B, C (GHz): 2.46277, 1.86067, 1.18564
Dipole moment mu (Debye): 3.3829
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1029.8221
Zero-point vibrational energy (Hartree): 0.136272
Internal energy at 0 K (Hartree): -421.842113
Internal energy at 298.15 K (Hartree): -421.834341
Enthalpy at 298.15 K (Hartree): -421.833396
Free energy at 298.15 K (Hartree): -421.874607
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1746.5878428031
Atomization energy at 298.15 K (kcal/mol): -1756.820632066
Atomization enthalpy at 298.15 K (kcal/mol): -1766.302920565
Atomization free energy at 298.15 K (kcal/mol): -1630.8381601721