Molecule SMILES: c1c[nH]c2c1c(no2)O
Rotational constants A, B, C (GHz): 3.60365, 1.62272, 1.11889
Dipole moment mu (Debye): 2.626
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 979.0644
Zero-point vibrational energy (Hartree): 0.092
Internal energy at 0 K (Hartree): -452.746755
Internal energy at 298.15 K (Hartree): -452.74022
Enthalpy at 298.15 K (Hartree): -452.739276
Free energy at 298.15 K (Hartree): -452.777476
Heat capacity at 298.15 K (cal/mol K): 25.932
Atomization energy at 0 K (kcal/mol): -1389.8841168071
Atomization energy at 298.15 K (kcal/mol): -1397.337668709
Atomization enthalpy at 298.15 K (kcal/mol): -1404.448600697
Atomization free energy at 298.15 K (kcal/mol): -1299.147570425