Molecule SMILES: OC12C3CN4CC1C4C23
Rotational constants A, B, C (GHz): 3.05911, 1.8804, 1.63763
Dipole moment mu (Debye): 1.4197
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 882.5863
Zero-point vibrational energy (Hartree): 0.150131
Internal energy at 0 K (Hartree): -401.881736
Internal energy at 298.15 K (Hartree): -401.875234
Enthalpy at 298.15 K (Hartree): -401.874289
Free energy at 298.15 K (Hartree): -401.912112
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1759.180693415
Atomization energy at 298.15 K (kcal/mol): -1771.098971852
Atomization enthalpy at 298.15 K (kcal/mol): -1781.174256356
Atomization free energy at 298.15 K (kcal/mol): -1635.364382589