Molecule SMILES: C1OC23C4C5C2CC13N45
Rotational constants A, B, C (GHz): 3.28147, 2.19767, 1.93996
Dipole moment mu (Debye): 0.9834
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 773.3778
Zero-point vibrational energy (Hartree): 0.126057
Internal energy at 0 K (Hartree): -400.584968
Internal energy at 298.15 K (Hartree): -400.579229
Enthalpy at 298.15 K (Hartree): -400.578285
Free energy at 298.15 K (Hartree): -400.6146
Heat capacity at 298.15 K (cal/mol K): 24.88
Atomization energy at 0 K (kcal/mol): -1573.2987224171
Atomization energy at 298.15 K (kcal/mol): -1583.918684733
Atomization enthalpy at 298.15 K (kcal/mol): -1592.808604736
Atomization free energy at 298.15 K (kcal/mol): -1462.3865066671