Molecule SMILES: C1CC1C1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.98274, 1.15737, 1.11903
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1169.4905
Zero-point vibrational energy (Hartree): 0.160685
Internal energy at 0 K (Hartree): -385.827859
Internal energy at 298.15 K (Hartree): -385.820513
Enthalpy at 298.15 K (Hartree): -385.819568
Free energy at 298.15 K (Hartree): -385.859969
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1873.9765623661
Atomization energy at 298.15 K (kcal/mol): -1886.2544034601
Atomization enthalpy at 298.15 K (kcal/mol): -1896.922683969
Atomization free energy at 298.15 K (kcal/mol): -1744.8709781791