Molecule SMILES: CC12CC3C(C1)OC23C
Rotational constants A, B, C (GHz): 2.20668, 2.02145, 1.62074
Dipole moment mu (Debye): 1.5125
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 979.7599
Zero-point vibrational energy (Hartree): 0.183052
Internal energy at 0 K (Hartree): -387.067313
Internal energy at 298.15 K (Hartree): -387.059406
Enthalpy at 298.15 K (Hartree): -387.058462
Free energy at 298.15 K (Hartree): -387.098966
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -2023.8934825381
Atomization energy at 298.15 K (kcal/mol): -2037.5963965711
Atomization enthalpy at 298.15 K (kcal/mol): -2049.451296599
Atomization free energy at 298.15 K (kcal/mol): -1881.1301649661