Molecule SMILES: C(=O)Nc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.02746, 0.99546, 0.85436
Dipole moment mu (Debye): 5.326
Isotropic polarizability alpha (Bohr^3): 55.7
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1203.1521
Zero-point vibrational energy (Hartree): 0.065279
Internal energy at 0 K (Hartree): -525.849804
Internal energy at 298.15 K (Hartree): -525.842493
Enthalpy at 298.15 K (Hartree): -525.841548
Free energy at 298.15 K (Hartree): -525.882541
Heat capacity at 298.15 K (cal/mol K): 25.366
Atomization energy at 0 K (kcal/mol): -1181.539206136
Atomization energy at 298.15 K (kcal/mol): -1186.727450548
Atomization enthalpy at 298.15 K (kcal/mol): -1192.651763017
Atomization free energy at 298.15 K (kcal/mol): -1104.926632326