Molecule SMILES: c1nc(=O)c(=O)onn1
Rotational constants A, B, C (GHz): 2.62851, 1.89937, 1.32363
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 57.53
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.1399
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 877.6644
Zero-point vibrational energy (Hartree): 0.051301
Internal energy at 0 K (Hartree): -504.691147
Internal energy at 298.15 K (Hartree): -504.683836
Enthalpy at 298.15 K (Hartree): -504.682892
Free energy at 298.15 K (Hartree): -504.723371
Heat capacity at 298.15 K (cal/mol K): 25.505
Atomization energy at 0 K (kcal/mol): -1070.052192142
Atomization energy at 298.15 K (kcal/mol): -1074.35188381
Atomization enthalpy at 298.15 K (kcal/mol): -1079.683827783
Atomization free energy at 298.15 K (kcal/mol): -999.751103854