Molecule SMILES: CC1OC1CC1(C)CC1
Rotational constants A, B, C (GHz): 3.17796, 0.9488, 0.83446
Dipole moment mu (Debye): 1.8602
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1486.6849
Zero-point vibrational energy (Hartree): 0.203893
Internal energy at 0 K (Hartree): -388.267037
Internal energy at 298.15 K (Hartree): -388.257031
Enthalpy at 298.15 K (Hartree): -388.256087
Free energy at 298.15 K (Hartree): -388.302327
Heat capacity at 298.15 K (cal/mol K): 37.603
Atomization energy at 0 K (kcal/mol): -2148.8794701401
Atomization energy at 298.15 K (kcal/mol): -2163.04234827
Atomization enthalpy at 298.15 K (kcal/mol): -2176.083240308
Atomization free energy at 298.15 K (kcal/mol): -1995.027441029