Molecule SMILES: CC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.50539, 2.21091, 1.80341
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 809.5833
Zero-point vibrational energy (Hartree): 0.155768
Internal energy at 0 K (Hartree): -347.791951
Internal energy at 298.15 K (Hartree): -347.7853
Enthalpy at 298.15 K (Hartree): -347.784356
Free energy at 298.15 K (Hartree): -347.822325
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1755.292020142
Atomization energy at 298.15 K (kcal/mol): -1767.1167997381
Atomization enthalpy at 298.15 K (kcal/mol): -1777.19333926
Atomization free energy at 298.15 K (kcal/mol): -1634.224198736