Molecule SMILES: C1Cc2c(nno2)C=C1
Rotational constants A, B, C (GHz): 3.64325, 1.59855, 1.13961
Dipole moment mu (Debye): 4.3646
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1003.9696
Zero-point vibrational energy (Hartree): 0.11463
Internal energy at 0 K (Hartree): -416.808513
Internal energy at 298.15 K (Hartree): -416.801815
Enthalpy at 298.15 K (Hartree): -416.80087
Free energy at 298.15 K (Hartree): -416.839553
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1564.9710504781
Atomization energy at 298.15 K (kcal/mol): -1574.10005141
Atomization enthalpy at 298.15 K (kcal/mol): -1582.396347899
Atomization free energy at 298.15 K (kcal/mol): -1461.3197413671