Molecule SMILES: O=C1CC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.61535, 1.55757, 1.39249
Dipole moment mu (Debye): 3.7839
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 948.259
Zero-point vibrational energy (Hartree): 0.13743
Internal energy at 0 K (Hartree): -421.807828
Internal energy at 298.15 K (Hartree): -421.801233
Enthalpy at 298.15 K (Hartree): -421.800289
Free energy at 298.15 K (Hartree): -421.838891
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1725.073696738
Atomization energy at 298.15 K (kcal/mol): -1736.0450640941
Atomization enthalpy at 298.15 K (kcal/mol): -1745.527980102
Atomization free energy at 298.15 K (kcal/mol): -1608.4260487281