Molecule SMILES: c1nc(no1)CNC=O
Rotational constants A, B, C (GHz): 5.28138, 0.84993, 0.78162
Dipole moment mu (Debye): 4.4925
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1375.5584
Zero-point vibrational energy (Hartree): 0.10204
Internal energy at 0 K (Hartree): -470.025218
Internal energy at 298.15 K (Hartree): -470.017342
Enthalpy at 298.15 K (Hartree): -470.016398
Free energy at 298.15 K (Hartree): -470.05978
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1415.675364216
Atomization energy at 298.15 K (kcal/mol): -1423.175351784
Atomization enthalpy at 298.15 K (kcal/mol): -1430.879279777
Atomization free energy at 298.15 K (kcal/mol): -1320.355492098