Molecule SMILES: Cc1c(oc(=O)o1)NC
Rotational constants A, B, C (GHz): 2.42358, 1.42113, 0.94582
Dipole moment mu (Debye): 4.8813
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1219.9112
Zero-point vibrational energy (Hartree): 0.123403
Internal energy at 0 K (Hartree): -475.073467
Internal energy at 298.15 K (Hartree): -475.064677
Enthalpy at 298.15 K (Hartree): -475.063732
Free energy at 298.15 K (Hartree): -475.107424
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1606.4845358821
Atomization energy at 298.15 K (kcal/mol): -1615.188713221
Atomization enthalpy at 298.15 K (kcal/mol): -1624.0780057151
Atomization free energy at 298.15 K (kcal/mol): -1497.774249213