Molecule SMILES: c1nc(on1)OC(=O)N
Rotational constants A, B, C (GHz): 5.17748, 1.07281, 1.00117
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 56.57
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1127.7041
Zero-point vibrational energy (Hartree): 0.077708
Internal energy at 0 K (Hartree): -505.974252
Internal energy at 298.15 K (Hartree): -505.966502
Enthalpy at 298.15 K (Hartree): -505.965558
Free energy at 298.15 K (Hartree): -506.008066
Heat capacity at 298.15 K (cal/mol K): 26.585
Atomization energy at 0 K (kcal/mol): -1247.360507673
Atomization energy at 298.15 K (kcal/mol): -1253.161828378
Atomization enthalpy at 298.15 K (kcal/mol): -1259.679764361
Atomization free energy at 298.15 K (kcal/mol): -1164.686196923