Molecule SMILES: CC1CC(C)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.24688, 1.39101, 1.12068
Dipole moment mu (Debye): 1.3249
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1274.0522
Zero-point vibrational energy (Hartree): 0.228056
Internal energy at 0 K (Hartree): -389.522782
Internal energy at 298.15 K (Hartree): -389.512459
Enthalpy at 298.15 K (Hartree): -389.511515
Free energy at 298.15 K (Hartree): -389.557301
Heat capacity at 298.15 K (cal/mol K): 40.274
Atomization energy at 0 K (kcal/mol): -2309.0191394311
Atomization energy at 298.15 K (kcal/mol): -2324.7602026961
Atomization enthalpy at 298.15 K (kcal/mol): -2338.987086744
Atomization free energy at 298.15 K (kcal/mol): -2141.3123391091