Molecule SMILES: c1c(oc(n1)N)NC=O
Rotational constants A, B, C (GHz): 5.68428, 0.9727, 0.83145
Dipole moment mu (Debye): 5.0002
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1283.8476
Zero-point vibrational energy (Hartree): 0.102235
Internal energy at 0 K (Hartree): -470.058897
Internal energy at 298.15 K (Hartree): -470.05087
Enthalpy at 298.15 K (Hartree): -470.049926
Free energy at 298.15 K (Hartree): -470.091965
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1436.809239827
Atomization energy at 298.15 K (kcal/mol): -1444.214473536
Atomization enthalpy at 298.15 K (kcal/mol): -1451.918401529
Atomization free energy at 298.15 K (kcal/mol): -1340.551869263