Molecule SMILES: CC1C2CC(C)C(O)C12
Rotational constants A, B, C (GHz): 2.38737, 1.46324, 1.26521
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1159.3834
Zero-point vibrational energy (Hartree): 0.206789
Internal energy at 0 K (Hartree): -388.289724
Internal energy at 298.15 K (Hartree): -388.280619
Enthalpy at 298.15 K (Hartree): -388.279675
Free energy at 298.15 K (Hartree): -388.323032
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -2163.115766823
Atomization energy at 298.15 K (kcal/mol): -2177.8440305621
Atomization enthalpy at 298.15 K (kcal/mol): -2190.8849226
Atomization free energy at 298.15 K (kcal/mol): -2008.0200148741