Molecule SMILES: O=C1OC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.97398, 1.54621, 1.20055
Dipole moment mu (Debye): 4.1287
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1039.3233
Zero-point vibrational energy (Hartree): 0.136548
Internal energy at 0 K (Hartree): -421.821582
Internal energy at 298.15 K (Hartree): -421.814268
Enthalpy at 298.15 K (Hartree): -421.813324
Free energy at 298.15 K (Hartree): -421.853588
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1733.704455524
Atomization energy at 298.15 K (kcal/mol): -1744.2246439091
Atomization enthalpy at 298.15 K (kcal/mol): -1753.707559917
Atomization free energy at 298.15 K (kcal/mol): -1617.648548501