Molecule SMILES: OC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.53919, 2.29603, 1.8696
Dipole moment mu (Debye): 2.2451
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 753.9291
Zero-point vibrational energy (Hartree): 0.132777
Internal energy at 0 K (Hartree): -383.718241
Internal energy at 298.15 K (Hartree): -383.712015
Enthalpy at 298.15 K (Hartree): -383.711071
Free energy at 298.15 K (Hartree): -383.748286
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1572.705098903
Atomization energy at 298.15 K (kcal/mol): -1583.0188368271
Atomization enthalpy at 298.15 K (kcal/mol): -1591.909384339
Atomization free energy at 298.15 K (kcal/mol): -1464.5457651361