Molecule SMILES: CC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.82095, 2.33454, 2.16902
Dipole moment mu (Debye): 1.7523
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 781.8903
Zero-point vibrational energy (Hartree): 0.155664
Internal energy at 0 K (Hartree): -347.791965
Internal energy at 298.15 K (Hartree): -347.785268
Enthalpy at 298.15 K (Hartree): -347.784324
Free energy at 298.15 K (Hartree): -347.822322
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1755.3008052681
Atomization energy at 298.15 K (kcal/mol): -1767.09671945
Atomization enthalpy at 298.15 K (kcal/mol): -1777.173258972
Atomization free energy at 298.15 K (kcal/mol): -1634.222316209