Molecule SMILES: OC12C3C4C5C3C1N5C24
Rotational constants A, B, C (GHz): 3.4103, 1.99259, 1.98958
Dipole moment mu (Debye): 0.5183
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 779.8315
Zero-point vibrational energy (Hartree): 0.126101
Internal energy at 0 K (Hartree): -400.609762
Internal energy at 298.15 K (Hartree): -400.604035
Enthalpy at 298.15 K (Hartree): -400.603091
Free energy at 298.15 K (Hartree): -400.639443
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1588.8571805631
Atomization energy at 298.15 K (kcal/mol): -1599.4846729871
Atomization enthalpy at 298.15 K (kcal/mol): -1608.37459299
Atomization free energy at 298.15 K (kcal/mol): -1477.9757127541