Molecule SMILES: CCC1CC(C)(CC)O1
Rotational constants A, B, C (GHz): 2.58288, 1.02329, 0.89522
Dipole moment mu (Debye): 1.4125
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1504.1108
Zero-point vibrational energy (Hartree): 0.226934
Internal energy at 0 K (Hartree): -389.499761
Internal energy at 298.15 K (Hartree): -389.489031
Enthalpy at 298.15 K (Hartree): -389.488087
Free energy at 298.15 K (Hartree): -389.53577
Heat capacity at 298.15 K (cal/mol K): 40.035
Atomization energy at 0 K (kcal/mol): -2294.573254742
Atomization energy at 298.15 K (kcal/mol): -2310.0589218441
Atomization enthalpy at 298.15 K (kcal/mol): -2324.285805892
Atomization free energy at 298.15 K (kcal/mol): -2127.8014428301