Molecule SMILES: COC(C)C1CC1OC
Rotational constants A, B, C (GHz): 2.96284, 0.87592, 0.81239
Dipole moment mu (Debye): 1.1823
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1576.1715
Zero-point vibrational energy (Hartree): 0.202643
Internal energy at 0 K (Hartree): -425.390462
Internal energy at 298.15 K (Hartree): -425.37953
Enthalpy at 298.15 K (Hartree): -425.378586
Free energy at 298.15 K (Hartree): -425.427227
Heat capacity at 298.15 K (cal/mol K): 38.857
Atomization energy at 0 K (kcal/mol): -2089.6539157021
Atomization energy at 298.15 K (kcal/mol): -2103.235092989
Atomization enthalpy at 298.15 K (kcal/mol): -2116.275985027
Atomization free energy at 298.15 K (kcal/mol): -1936.4714386941