Molecule SMILES: O=C1NCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.14057, 1.92886, 1.02112
Dipole moment mu (Debye): 2.7239
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1041.5656
Zero-point vibrational energy (Hartree): 0.077773
Internal energy at 0 K (Hartree): -468.845815
Internal energy at 298.15 K (Hartree): -468.838099
Enthalpy at 298.15 K (Hartree): -468.837155
Free energy at 298.15 K (Hartree): -468.878702
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1303.4409870031
Atomization energy at 298.15 K (kcal/mol): -1309.2642705231
Atomization enthalpy at 298.15 K (kcal/mol): -1315.782206506
Atomization free energy at 298.15 K (kcal/mol): -1220.440999082