Molecule SMILES: c1c2c(c(o1)N)nno2
Rotational constants A, B, C (GHz): 3.57549, 1.65075, 1.13032
Dipole moment mu (Debye): 4.7585
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 956.3961
Zero-point vibrational energy (Hartree): 0.078162
Internal energy at 0 K (Hartree): -468.765923
Internal energy at 298.15 K (Hartree): -468.759045
Enthalpy at 298.15 K (Hartree): -468.758101
Free energy at 298.15 K (Hartree): -468.796915
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1253.308037975
Atomization energy at 298.15 K (kcal/mol): -1259.657174037
Atomization enthalpy at 298.15 K (kcal/mol): -1266.17511002
Atomization free energy at 298.15 K (kcal/mol): -1169.118920499