Molecule SMILES: C1CC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.83598, 2.31769, 1.96578
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 758.1967
Zero-point vibrational energy (Hartree): 0.156628
Internal energy at 0 K (Hartree): -347.740756
Internal energy at 298.15 K (Hartree): -347.734911
Enthalpy at 298.15 K (Hartree): -347.733967
Free energy at 298.15 K (Hartree): -347.770209
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1723.166696887
Atomization energy at 298.15 K (kcal/mol): -1735.4972487371
Atomization enthalpy at 298.15 K (kcal/mol): -1745.573788259
Atomization free energy at 298.15 K (kcal/mol): -1601.5209396921