Molecule SMILES: CC12OC3C4C1C2C34O
Rotational constants A, B, C (GHz): 3.66479, 1.51424, 1.4331
Dipole moment mu (Debye): 0.7675
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 960.4974
Zero-point vibrational energy (Hartree): 0.135465
Internal energy at 0 K (Hartree): -421.765518
Internal energy at 298.15 K (Hartree): -421.758278
Enthalpy at 298.15 K (Hartree): -421.757334
Free energy at 298.15 K (Hartree): -421.79663
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1698.5237909481
Atomization energy at 298.15 K (kcal/mol): -1709.0904149991
Atomization enthalpy at 298.15 K (kcal/mol): -1718.573331007
Atomization free energy at 298.15 K (kcal/mol): -1581.906890879