Molecule SMILES: C(=O)Oc1nc(no1)N
Rotational constants A, B, C (GHz): 7.35882, 0.88233, 0.79163
Dipole moment mu (Debye): 3.282
Isotropic polarizability alpha (Bohr^3): 59.67
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1313.7217
Zero-point vibrational energy (Hartree): 0.077277
Internal energy at 0 K (Hartree): -505.95883
Internal energy at 298.15 K (Hartree): -505.951047
Enthalpy at 298.15 K (Hartree): -505.950103
Free energy at 298.15 K (Hartree): -505.992043
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1237.683063875
Atomization energy at 298.15 K (kcal/mol): -1243.463676783
Atomization enthalpy at 298.15 K (kcal/mol): -1249.981612766
Atomization free energy at 298.15 K (kcal/mol): -1154.631620216