Molecule SMILES: c1noc(=O)n1C(=O)N
Rotational constants A, B, C (GHz): 3.00565, 1.57319, 1.06587
Dipole moment mu (Debye): 6.4605
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1015.4348
Zero-point vibrational energy (Hartree): 0.078056
Internal energy at 0 K (Hartree): -505.984197
Internal energy at 298.15 K (Hartree): -505.976764
Enthalpy at 298.15 K (Hartree): -505.97582
Free energy at 298.15 K (Hartree): -506.016803
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1253.601084678
Atomization energy at 298.15 K (kcal/mol): -1259.601325736
Atomization enthalpy at 298.15 K (kcal/mol): -1266.119261719
Atomization free energy at 298.15 K (kcal/mol): -1170.168743056