Molecule SMILES: CC1=Cc2c(cno2)C1
Rotational constants A, B, C (GHz): 5.07797, 1.20447, 0.98537
Dipole moment mu (Debye): 4.3744
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1159.2724
Zero-point vibrational energy (Hartree): 0.125693
Internal energy at 0 K (Hartree): -400.756083
Internal energy at 298.15 K (Hartree): -400.748872
Enthalpy at 298.15 K (Hartree): -400.747927
Free energy at 298.15 K (Hartree): -400.787665
Heat capacity at 298.15 K (cal/mol K): 27.772
Atomization energy at 0 K (kcal/mol): -1680.6749249521
Atomization energy at 298.15 K (kcal/mol): -1690.3711940201
Atomization enthalpy at 298.15 K (kcal/mol): -1699.260486514
Atomization free energy at 298.15 K (kcal/mol): -1570.9863517521