Molecule SMILES: c1ccnc(c1)N(=O)=O
Rotational constants A, B, C (GHz): 4.08367, 1.32634, 1.00117
Dipole moment mu (Debye): 5.5182
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1078.6954
Zero-point vibrational energy (Hartree): 0.091101
Internal energy at 0 K (Hartree): -452.722303
Internal energy at 298.15 K (Hartree): -452.715576
Enthalpy at 298.15 K (Hartree): -452.714632
Free energy at 298.15 K (Hartree): -452.754456
Heat capacity at 298.15 K (cal/mol K): 24.735
Atomization energy at 0 K (kcal/mol): -1374.540266739
Atomization energy at 298.15 K (kcal/mol): -1381.873336913
Atomization enthalpy at 298.15 K (kcal/mol): -1388.984268901
Atomization free energy at 298.15 K (kcal/mol): -1284.702313245