Molecule SMILES: C(=O)c1nc(=O)onn1
Rotational constants A, B, C (GHz): 3.3224, 1.36609, 0.9686
Dipole moment mu (Debye): 3.0962
Isotropic polarizability alpha (Bohr^3): 57.11
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.1657
HOMO-LUMO gap (Hartree): 0.129
Electronic spatial extent r2 (Bohr^2): 1064.3018
Zero-point vibrational energy (Hartree): 0.051273
Internal energy at 0 K (Hartree): -504.699518
Internal energy at 298.15 K (Hartree): -504.692049
Enthalpy at 298.15 K (Hartree): -504.691104
Free energy at 298.15 K (Hartree): -504.733668
Heat capacity at 298.15 K (cal/mol K): 24.98
Atomization energy at 0 K (kcal/mol): -1075.3050699811
Atomization energy at 298.15 K (kcal/mol): -1079.505615227
Atomization enthalpy at 298.15 K (kcal/mol): -1084.836931691
Atomization free energy at 298.15 K (kcal/mol): -1006.212564027