Molecule SMILES: CC1COC(C)C2CC12
Rotational constants A, B, C (GHz): 2.70203, 1.4373, 1.14484
Dipole moment mu (Debye): 1.2479
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1191.949
Zero-point vibrational energy (Hartree): 0.207112
Internal energy at 0 K (Hartree): -388.294029
Internal energy at 298.15 K (Hartree): -388.28522
Enthalpy at 298.15 K (Hartree): -388.284276
Free energy at 298.15 K (Hartree): -388.32713
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -2165.8171930681
Atomization energy at 298.15 K (kcal/mol): -2180.731199471
Atomization enthalpy at 298.15 K (kcal/mol): -2193.772091509
Atomization free energy at 298.15 K (kcal/mol): -2010.591546756