Molecule SMILES: c1c[nH]c2c1nco2
Rotational constants A, B, C (GHz): 5.43705, 2.28215, 1.60744
Dipole moment mu (Debye): 3.2796
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 715.4535
Zero-point vibrational energy (Hartree): 0.087395
Internal energy at 0 K (Hartree): -377.550678
Internal energy at 298.15 K (Hartree): -377.54513
Enthalpy at 298.15 K (Hartree): -377.544186
Free energy at 298.15 K (Hartree): -377.58011
Heat capacity at 298.15 K (cal/mol K): 21.673
Atomization energy at 0 K (kcal/mol): -1307.367938325
Atomization energy at 298.15 K (kcal/mol): -1314.552288866
Atomization enthalpy at 298.15 K (kcal/mol): -1321.070852358
Atomization free energy at 298.15 K (kcal/mol): -1225.205674919