Molecule SMILES: C1C2OC3C4C(C3O2)N14
Rotational constants A, B, C (GHz): 2.85811, 2.33329, 2.14824
Dipole moment mu (Debye): 1.0289
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 751.588
Zero-point vibrational energy (Hartree): 0.12858
Internal energy at 0 K (Hartree): -437.847677
Internal energy at 298.15 K (Hartree): -437.84236
Enthalpy at 298.15 K (Hartree): -437.841415
Free energy at 298.15 K (Hartree): -437.877049
Heat capacity at 298.15 K (cal/mol K): 23.381
Atomization energy at 0 K (kcal/mol): -1601.4751315351
Atomization energy at 298.15 K (kcal/mol): -1612.35927514
Atomization enthalpy at 298.15 K (kcal/mol): -1621.248567634
Atomization free energy at 298.15 K (kcal/mol): -1490.143739773