Molecule SMILES: c1nc(=O)nc(o1)N
Rotational constants A, B, C (GHz): 4.21417, 2.04765, 1.37836
Dipole moment mu (Debye): 7.179
Isotropic polarizability alpha (Bohr^3): 54.77
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 797.0906
Zero-point vibrational energy (Hartree): 0.073553
Internal energy at 0 K (Hartree): -430.777401
Internal energy at 298.15 K (Hartree): -430.770803
Enthalpy at 298.15 K (Hartree): -430.769858
Free energy at 298.15 K (Hartree): -430.808529
Heat capacity at 298.15 K (cal/mol K): 23.628
Atomization energy at 0 K (kcal/mol): -1164.358637225
Atomization energy at 298.15 K (kcal/mol): -1169.994295554
Atomization enthalpy at 298.15 K (kcal/mol): -1175.919235532
Atomization free energy at 298.15 K (kcal/mol): -1089.381979378