Molecule SMILES: O=C1C2CC2C11COC1
Rotational constants A, B, C (GHz): 2.79712, 1.54724, 1.22609
Dipole moment mu (Debye): 3.745
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1037.0246
Zero-point vibrational energy (Hartree): 0.13603
Internal energy at 0 K (Hartree): -421.787294
Internal energy at 298.15 K (Hartree): -421.779637
Enthalpy at 298.15 K (Hartree): -421.778693
Free energy at 298.15 K (Hartree): -421.81991
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1712.188426932
Atomization energy at 298.15 K (kcal/mol): -1722.49337973
Atomization enthalpy at 298.15 K (kcal/mol): -1731.976295738
Atomization free energy at 298.15 K (kcal/mol): -1596.515300399