Molecule SMILES: c1nc(=O)c(no1)N
Rotational constants A, B, C (GHz): 3.52649, 2.48595, 1.45836
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 758.0383
Zero-point vibrational energy (Hartree): 0.072983
Internal energy at 0 K (Hartree): -430.722349
Internal energy at 298.15 K (Hartree): -430.715747
Enthalpy at 298.15 K (Hartree): -430.714803
Free energy at 298.15 K (Hartree): -430.753313
Heat capacity at 298.15 K (cal/mol K): 23.868
Atomization energy at 0 K (kcal/mol): -1129.813011757
Atomization energy at 298.15 K (kcal/mol): -1135.44616005
Atomization enthalpy at 298.15 K (kcal/mol): -1141.371727537
Atomization free energy at 298.15 K (kcal/mol): -1054.733442434