Molecule SMILES: CC1C2OC3CC1CC23
Rotational constants A, B, C (GHz): 2.49621, 1.98179, 1.7055
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 936.8407
Zero-point vibrational energy (Hartree): 0.186504
Internal energy at 0 K (Hartree): -387.102288
Internal energy at 298.15 K (Hartree): -387.09545
Enthalpy at 298.15 K (Hartree): -387.094506
Free energy at 298.15 K (Hartree): -387.133029
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -2045.840609813
Atomization energy at 298.15 K (kcal/mol): -2060.2143309671
Atomization enthalpy at 298.15 K (kcal/mol): -2072.069230995
Atomization free energy at 298.15 K (kcal/mol): -1902.505004033