Molecule SMILES: Cc1cn[nH]c1N(=O)=O
Rotational constants A, B, C (GHz): 2.68885, 1.66754, 1.03577
Dipole moment mu (Debye): 2.2864
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1062.3351
Zero-point vibrational energy (Hartree): 0.101721
Internal energy at 0 K (Hartree): -469.949382
Internal energy at 298.15 K (Hartree): -469.94163
Enthalpy at 298.15 K (Hartree): -469.940686
Free energy at 298.15 K (Hartree): -469.98227
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1368.087591692
Atomization energy at 298.15 K (kcal/mol): -1375.665390376
Atomization enthalpy at 298.15 K (kcal/mol): -1383.3693183691
Atomization free energy at 298.15 K (kcal/mol): -1271.717269508