Molecule SMILES: C1C2C3C4CN1C2C3O4
Rotational constants A, B, C (GHz): 3.16092, 2.16607, 1.80352
Dipole moment mu (Debye): 2.2069
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 819.2308
Zero-point vibrational energy (Hartree): 0.151887
Internal energy at 0 K (Hartree): -401.867054
Internal energy at 298.15 K (Hartree): -401.861415
Enthalpy at 298.15 K (Hartree): -401.860471
Free energy at 298.15 K (Hartree): -401.896681
Heat capacity at 298.15 K (cal/mol K): 25.007
Atomization energy at 0 K (kcal/mol): -1749.967606277
Atomization energy at 298.15 K (kcal/mol): -1762.4274249811
Atomization enthalpy at 298.15 K (kcal/mol): -1772.503336994
Atomization free energy at 298.15 K (kcal/mol): -1625.6812912101