Molecule SMILES: CCC1C2COC(C)C12
Rotational constants A, B, C (GHz): 2.41774, 1.31245, 1.15856
Dipole moment mu (Debye): 1.3389
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1241.9756
Zero-point vibrational energy (Hartree): 0.206528
Internal energy at 0 K (Hartree): -388.293154
Internal energy at 298.15 K (Hartree): -388.283991
Enthalpy at 298.15 K (Hartree): -388.283047
Free energy at 298.15 K (Hartree): -388.326849
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -2165.2681226931
Atomization energy at 298.15 K (kcal/mol): -2179.9599909101
Atomization enthalpy at 298.15 K (kcal/mol): -2193.000882948
Atomization free energy at 298.15 K (kcal/mol): -2010.415216727