Molecule SMILES: C1C2CC3OCCC3C12
Rotational constants A, B, C (GHz): 2.94179, 1.66954, 1.39727
Dipole moment mu (Debye): 1.3722
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1013.8163
Zero-point vibrational energy (Hartree): 0.186698
Internal energy at 0 K (Hartree): -387.101385
Internal energy at 298.15 K (Hartree): -387.09428
Enthalpy at 298.15 K (Hartree): -387.093336
Free energy at 298.15 K (Hartree): -387.132788
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -2045.273969186
Atomization energy at 298.15 K (kcal/mol): -2059.4801454371
Atomization enthalpy at 298.15 K (kcal/mol): -2071.335045465
Atomization free energy at 298.15 K (kcal/mol): -1902.353774364