Molecule SMILES: COC1CCC(C)(C)O1
Rotational constants A, B, C (GHz): 2.64108, 1.25211, 1.09145
Dipole moment mu (Debye): 0.6172
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1268.4239
Zero-point vibrational energy (Hartree): 0.204514
Internal energy at 0 K (Hartree): -425.448296
Internal energy at 298.15 K (Hartree): -425.43833
Enthalpy at 298.15 K (Hartree): -425.437386
Free energy at 298.15 K (Hartree): -425.482895
Heat capacity at 298.15 K (cal/mol K): 37.465
Atomization energy at 0 K (kcal/mol): -2125.9452712081
Atomization energy at 298.15 K (kcal/mol): -2140.132622189
Atomization enthalpy at 298.15 K (kcal/mol): -2153.173514227
Atomization free energy at 298.15 K (kcal/mol): -1971.4036097061