Molecule SMILES: CC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 3.97598, 2.24937, 1.86254
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 783.576
Zero-point vibrational energy (Hartree): 0.154763
Internal energy at 0 K (Hartree): -347.764905
Internal energy at 298.15 K (Hartree): -347.758374
Enthalpy at 298.15 K (Hartree): -347.75743
Free energy at 298.15 K (Hartree): -347.795036
Heat capacity at 298.15 K (cal/mol K): 26.855
Atomization energy at 0 K (kcal/mol): -1738.3204117281
Atomization energy at 298.15 K (kcal/mol): -1750.2204924041
Atomization enthalpy at 298.15 K (kcal/mol): -1760.297031926
Atomization free energy at 298.15 K (kcal/mol): -1617.100105635