Molecule SMILES: C1C2C3C4CC(C3O4)N12
Rotational constants A, B, C (GHz): 3.60075, 1.81626, 1.6949
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 856.6364
Zero-point vibrational energy (Hartree): 0.151869
Internal energy at 0 K (Hartree): -401.882723
Internal energy at 298.15 K (Hartree): -401.876962
Enthalpy at 298.15 K (Hartree): -401.876018
Free energy at 298.15 K (Hartree): -401.912494
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1759.8000447981
Atomization energy at 298.15 K (kcal/mol): -1772.1833074041
Atomization enthalpy at 298.15 K (kcal/mol): -1782.259219417
Atomization free energy at 298.15 K (kcal/mol): -1635.6040910271