Molecule SMILES: c12c([nH]nc1nno2)N
Rotational constants A, B, C (GHz): 3.60781, 1.64692, 1.13764
Dipole moment mu (Debye): 4.6128
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 954.0256
Zero-point vibrational energy (Hartree): 0.079428
Internal energy at 0 K (Hartree): -464.934722
Internal energy at 298.15 K (Hartree): -464.927705
Enthalpy at 298.15 K (Hartree): -464.926761
Free energy at 298.15 K (Hartree): -464.966311
Heat capacity at 298.15 K (cal/mol K): 25.815
Atomization energy at 0 K (kcal/mol): -1198.355819827
Atomization energy at 298.15 K (kcal/mol): -1204.617104629
Atomization enthalpy at 298.15 K (kcal/mol): -1211.135040612
Atomization free energy at 298.15 K (kcal/mol): -1114.181135058