Molecule SMILES: Cc1c(c[nH]n1)N(=O)=O
Rotational constants A, B, C (GHz): 2.77532, 1.60636, 1.02384
Dipole moment mu (Debye): 4.2433
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1069.6369
Zero-point vibrational energy (Hartree): 0.101961
Internal energy at 0 K (Hartree): -469.953415
Internal energy at 298.15 K (Hartree): -469.945779
Enthalpy at 298.15 K (Hartree): -469.944835
Free energy at 298.15 K (Hartree): -469.986023
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1370.618335489
Atomization energy at 298.15 K (kcal/mol): -1378.268925217
Atomization enthalpy at 298.15 K (kcal/mol): -1385.97285321
Atomization free energy at 298.15 K (kcal/mol): -1274.072310785