Molecule SMILES: N=C1OCC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.50993, 1.62044, 1.11645
Dipole moment mu (Debye): 2.2127
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 982.2594
Zero-point vibrational energy (Hartree): 0.091798
Internal energy at 0 K (Hartree): -452.739282
Internal energy at 298.15 K (Hartree): -452.732938
Enthalpy at 298.15 K (Hartree): -452.731994
Free energy at 298.15 K (Hartree): -452.770168
Heat capacity at 298.15 K (cal/mol K): 24.246
Atomization energy at 0 K (kcal/mol): -1385.1947420501
Atomization energy at 298.15 K (kcal/mol): -1392.7681481711
Atomization enthalpy at 298.15 K (kcal/mol): -1399.879080159
Atomization free energy at 298.15 K (kcal/mol): -1294.561734653