Molecule SMILES: O=C1C2CC=CC1O2
Rotational constants A, B, C (GHz): 3.35843, 2.21968, 2.09902
Dipole moment mu (Debye): 2.2576
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 721.8847
Zero-point vibrational energy (Hartree): 0.10838
Internal energy at 0 K (Hartree): -382.533576
Internal energy at 298.15 K (Hartree): -382.527559
Enthalpy at 298.15 K (Hartree): -382.526615
Free energy at 298.15 K (Hartree): -382.563574
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1457.168769332
Atomization energy at 298.15 K (kcal/mol): -1465.836551149
Atomization enthalpy at 298.15 K (kcal/mol): -1473.541106651
Atomization free energy at 298.15 K (kcal/mol): -1362.3509044141