Molecule SMILES: Cc1nc(=O)onn1
Rotational constants A, B, C (GHz): 4.08746, 2.01546, 1.36116
Dipole moment mu (Debye): 4.2089
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.1253
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 820.93
Zero-point vibrational energy (Hartree): 0.070059
Internal energy at 0 K (Hartree): -430.695818
Internal energy at 298.15 K (Hartree): -430.688867
Enthalpy at 298.15 K (Hartree): -430.687923
Free energy at 298.15 K (Hartree): -430.727943
Heat capacity at 298.15 K (cal/mol K): 23.98
Atomization energy at 0 K (kcal/mol): -1113.164570478
Atomization energy at 298.15 K (kcal/mol): -1118.57871813
Atomization enthalpy at 298.15 K (kcal/mol): -1124.5042856171
Atomization free energy at 298.15 K (kcal/mol): -1038.813539104