Molecule SMILES: CC1C2CC1(O)C(C)C2
Rotational constants A, B, C (GHz): 2.20339, 1.63229, 1.34148
Dipole moment mu (Debye): 1.2074
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1122.2589
Zero-point vibrational energy (Hartree): 0.20622
Internal energy at 0 K (Hartree): -388.290511
Internal energy at 298.15 K (Hartree): -388.281416
Enthalpy at 298.15 K (Hartree): -388.280472
Free energy at 298.15 K (Hartree): -388.323388
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -2163.609616406
Atomization energy at 298.15 K (kcal/mol): -2178.3441552351
Atomization enthalpy at 298.15 K (kcal/mol): -2191.385047273
Atomization free energy at 298.15 K (kcal/mol): -2008.2434080781