Molecule SMILES: C1C=Cc2c1c(no2)O
Rotational constants A, B, C (GHz): 3.47218, 1.5888, 1.09738
Dipole moment mu (Debye): 2.637
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1014.6561
Zero-point vibrational energy (Hartree): 0.10294
Internal energy at 0 K (Hartree): -436.685258
Internal energy at 298.15 K (Hartree): -436.678699
Enthalpy at 298.15 K (Hartree): -436.677755
Free energy at 298.15 K (Hartree): -436.716091
Heat capacity at 298.15 K (cal/mol K): 26.048
Atomization energy at 0 K (kcal/mol): -1499.898367178
Atomization energy at 298.15 K (kcal/mol): -1508.226039117
Atomization enthalpy at 298.15 K (kcal/mol): -1515.92996711
Atomization free energy at 298.15 K (kcal/mol): -1402.854727837