Molecule SMILES: Cc1c(con1)N(=O)=O
Rotational constants A, B, C (GHz): 2.77215, 1.60083, 1.02118
Dipole moment mu (Debye): 1.1757
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1057.5546
Zero-point vibrational energy (Hartree): 0.088567
Internal energy at 0 K (Hartree): -489.798143
Internal energy at 298.15 K (Hartree): -489.790627
Enthalpy at 298.15 K (Hartree): -489.789682
Free energy at 298.15 K (Hartree): -489.830742
Heat capacity at 298.15 K (cal/mol K): 26.745
Atomization energy at 0 K (kcal/mol): -1285.454696536
Atomization energy at 298.15 K (kcal/mol): -1292.2920346
Atomization enthalpy at 298.15 K (kcal/mol): -1299.4023390791
Atomization free energy at 298.15 K (kcal/mol): -1195.640588384