Molecule SMILES: Cn1cc(nc1)N(=O)=O
Rotational constants A, B, C (GHz): 4.59563, 1.10513, 0.89595
Dipole moment mu (Debye): 7.8182
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1216.0729
Zero-point vibrational energy (Hartree): 0.10172
Internal energy at 0 K (Hartree): -469.959213
Internal energy at 298.15 K (Hartree): -469.95141
Enthalpy at 298.15 K (Hartree): -469.950466
Free energy at 298.15 K (Hartree): -469.992645
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1374.256632671
Atomization energy at 298.15 K (kcal/mol): -1381.802428396
Atomization enthalpy at 298.15 K (kcal/mol): -1389.506356389
Atomization free energy at 298.15 K (kcal/mol): -1278.227675383