Molecule SMILES: c1nc(c(o1)NC=O)N
Rotational constants A, B, C (GHz): 3.26651, 1.29332, 0.93105
Dipole moment mu (Debye): 3.315
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1163.6762
Zero-point vibrational energy (Hartree): 0.102338
Internal energy at 0 K (Hartree): -470.046953
Internal energy at 298.15 K (Hartree): -470.038841
Enthalpy at 298.15 K (Hartree): -470.037897
Free energy at 298.15 K (Hartree): -470.08106
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1429.314272331
Atomization energy at 298.15 K (kcal/mol): -1436.666167775
Atomization enthalpy at 298.15 K (kcal/mol): -1444.370095768
Atomization free energy at 298.15 K (kcal/mol): -1333.708883618