Molecule SMILES: O=C1CC23CC(CC12)O3
Rotational constants A, B, C (GHz): 3.43174, 1.60545, 1.36967
Dipole moment mu (Debye): 3.6902
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 954.0388
Zero-point vibrational energy (Hartree): 0.136955
Internal energy at 0 K (Hartree): -421.789817
Internal energy at 298.15 K (Hartree): -421.783127
Enthalpy at 298.15 K (Hartree): -421.782183
Free energy at 298.15 K (Hartree): -421.820728
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1713.7716321391
Atomization energy at 298.15 K (kcal/mol): -1724.6833861401
Atomization enthalpy at 298.15 K (kcal/mol): -1734.166302148
Atomization free energy at 298.15 K (kcal/mol): -1597.028602761