Molecule SMILES: c1cnc([nH]1)OC(=O)N
Rotational constants A, B, C (GHz): 5.14559, 1.09853, 0.90531
Dipole moment mu (Debye): 2.9492
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1196.8985
Zero-point vibrational energy (Hartree): 0.102517
Internal energy at 0 K (Hartree): -470.084873
Internal energy at 298.15 K (Hartree): -470.076885
Enthalpy at 298.15 K (Hartree): -470.075941
Free energy at 298.15 K (Hartree): -470.118273
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1453.109413611
Atomization energy at 298.15 K (kcal/mol): -1460.539120171
Atomization enthalpy at 298.15 K (kcal/mol): -1468.243048164
Atomization free energy at 298.15 K (kcal/mol): -1357.060376035