Molecule SMILES: c1nc(no1)NCC=O
Rotational constants A, B, C (GHz): 4.56282, 0.94215, 0.81523
Dipole moment mu (Debye): 3.7033
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1312.2548
Zero-point vibrational energy (Hartree): 0.100655
Internal energy at 0 K (Hartree): -470.003151
Internal energy at 298.15 K (Hartree): -469.995029
Enthalpy at 298.15 K (Hartree): -469.994084
Free energy at 298.15 K (Hartree): -470.037516
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1401.828123113
Atomization energy at 298.15 K (kcal/mol): -1409.173743467
Atomization enthalpy at 298.15 K (kcal/mol): -1416.877043951
Atomization free energy at 298.15 K (kcal/mol): -1306.384631722