Molecule SMILES: C(=O)Nc1nc(no1)O
Rotational constants A, B, C (GHz): 6.00531, 0.99508, 0.85364
Dipole moment mu (Debye): 5.734
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1220.5979
Zero-point vibrational energy (Hartree): 0.078198
Internal energy at 0 K (Hartree): -505.965357
Internal energy at 298.15 K (Hartree): -505.957883
Enthalpy at 298.15 K (Hartree): -505.956939
Free energy at 298.15 K (Hartree): -505.998046
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1241.778815118
Atomization energy at 298.15 K (kcal/mol): -1247.753328307
Atomization enthalpy at 298.15 K (kcal/mol): -1254.27126429
Atomization free energy at 298.15 K (kcal/mol): -1158.398556743