Molecule SMILES: c1cc(cnc1)N(=O)=O
Rotational constants A, B, C (GHz): 4.06204, 1.30659, 0.9886
Dipole moment mu (Debye): 3.6918
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1084.6194
Zero-point vibrational energy (Hartree): 0.091363
Internal energy at 0 K (Hartree): -452.722219
Internal energy at 298.15 K (Hartree): -452.715543
Enthalpy at 298.15 K (Hartree): -452.714598
Free energy at 298.15 K (Hartree): -452.754042
Heat capacity at 298.15 K (cal/mol K): 24.628
Atomization energy at 0 K (kcal/mol): -1374.487555983
Atomization energy at 298.15 K (kcal/mol): -1381.852629116
Atomization enthalpy at 298.15 K (kcal/mol): -1388.962933595
Atomization free energy at 298.15 K (kcal/mol): -1284.442524519