Molecule SMILES: Cn1cc(cn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.60336, 1.08967, 0.88603
Dipole moment mu (Debye): 5.2666
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1223.7455
Zero-point vibrational energy (Hartree): 0.101779
Internal energy at 0 K (Hartree): -469.944784
Internal energy at 298.15 K (Hartree): -469.936974
Enthalpy at 298.15 K (Hartree): -469.93603
Free energy at 298.15 K (Hartree): -469.978376
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1365.20230531
Atomization energy at 298.15 K (kcal/mol): -1372.743708472
Atomization enthalpy at 298.15 K (kcal/mol): -1380.4476364651
Atomization free energy at 298.15 K (kcal/mol): -1269.2737494621