Molecule SMILES: c1c(nno1)OC(=O)N
Rotational constants A, B, C (GHz): 5.2922, 1.05661, 0.88079
Dipole moment mu (Debye): 4.65
Isotropic polarizability alpha (Bohr^3): 57.16
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1185.2423
Zero-point vibrational energy (Hartree): 0.076811
Internal energy at 0 K (Hartree): -505.951048
Internal energy at 298.15 K (Hartree): -505.943188
Enthalpy at 298.15 K (Hartree): -505.942244
Free energy at 298.15 K (Hartree): -505.98469
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1232.7997888371
Atomization energy at 298.15 K (kcal/mol): -1238.532083552
Atomization enthalpy at 298.15 K (kcal/mol): -1245.050019535
Atomization free energy at 298.15 K (kcal/mol): -1150.017546539