Molecule SMILES: CC12CC3C(C1O)C23O
Rotational constants A, B, C (GHz): 2.35946, 1.65215, 1.39122
Dipole moment mu (Debye): 0.6969
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1026.3591
Zero-point vibrational energy (Hartree): 0.158164
Internal energy at 0 K (Hartree): -422.972914
Internal energy at 298.15 K (Hartree): -422.964319
Enthalpy at 298.15 K (Hartree): -422.963375
Free energy at 298.15 K (Hartree): -423.005417
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1828.3240275981
Atomization energy at 298.15 K (kcal/mol): -1839.8174824421
Atomization enthalpy at 298.15 K (kcal/mol): -1850.48639046
Atomization free energy at 298.15 K (kcal/mol): -1699.2090307761