Molecule SMILES: O1C2C3C4C5C2C1C5N34
Rotational constants A, B, C (GHz): 3.29718, 2.37605, 2.1144
Dipole moment mu (Debye): 2.7839
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 732.1602
Zero-point vibrational energy (Hartree): 0.128235
Internal energy at 0 K (Hartree): -400.658817
Internal energy at 298.15 K (Hartree): -400.653793
Enthalpy at 298.15 K (Hartree): -400.652849
Free energy at 298.15 K (Hartree): -400.687875
Heat capacity at 298.15 K (cal/mol K): 22.729
Atomization energy at 0 K (kcal/mol): -1619.6396345581
Atomization energy at 298.15 K (kcal/mol): -1630.7082658091
Atomization enthalpy at 298.15 K (kcal/mol): -1639.598185812
Atomization free energy at 298.15 K (kcal/mol): -1508.367228642