Molecule SMILES: O=C1C=CC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.20327, 1.97043, 1.04018
Dipole moment mu (Debye): 2.0539
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1013.0189
Zero-point vibrational energy (Hartree): 0.065812
Internal energy at 0 K (Hartree): -451.572779
Internal energy at 298.15 K (Hartree): -451.565637
Enthalpy at 298.15 K (Hartree): -451.564693
Free energy at 298.15 K (Hartree): -451.604836
Heat capacity at 298.15 K (cal/mol K): 25.496
Atomization energy at 0 K (kcal/mol): -1281.0552309371
Atomization energy at 298.15 K (kcal/mol): -1286.3507793881
Atomization enthalpy at 298.15 K (kcal/mol): -1292.275719366
Atomization free energy at 298.15 K (kcal/mol): -1204.5279983511