Molecule SMILES: CCC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.19915, 1.47002, 1.27289
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1088.5608
Zero-point vibrational energy (Hartree): 0.18376
Internal energy at 0 K (Hartree): -387.072277
Internal energy at 298.15 K (Hartree): -387.06436
Enthalpy at 298.15 K (Hartree): -387.063416
Free energy at 298.15 K (Hartree): -387.104453
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -2027.0084372141
Atomization energy at 298.15 K (kcal/mol): -2040.7050761571
Atomization enthalpy at 298.15 K (kcal/mol): -2052.559976185
Atomization free energy at 298.15 K (kcal/mol): -1884.5733068491