Molecule SMILES: CC1CCC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.37007, 1.2855, 1.07875
Dipole moment mu (Debye): 1.443
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1300.8593
Zero-point vibrational energy (Hartree): 0.227325
Internal energy at 0 K (Hartree): -389.490592
Internal energy at 298.15 K (Hartree): -389.480158
Enthalpy at 298.15 K (Hartree): -389.479213
Free energy at 298.15 K (Hartree): -389.524981
Heat capacity at 298.15 K (cal/mol K): 40.773
Atomization energy at 0 K (kcal/mol): -2288.8196247211
Atomization energy at 298.15 K (kcal/mol): -2304.4910344871
Atomization enthalpy at 298.15 K (kcal/mol): -2318.717291026
Atomization free energy at 298.15 K (kcal/mol): -2121.0312482291