Molecule SMILES: Cc1c(ocn1)NC=O
Rotational constants A, B, C (GHz): 3.01101, 1.39252, 1.01093
Dipole moment mu (Debye): 3.7964
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1121.9706
Zero-point vibrational energy (Hartree): 0.11302
Internal energy at 0 K (Hartree): -454.003045
Internal energy at 298.15 K (Hartree): -453.994763
Enthalpy at 298.15 K (Hartree): -453.993818
Free energy at 298.15 K (Hartree): -454.036886
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1550.365778503
Atomization energy at 298.15 K (kcal/mol): -1558.50017767
Atomization enthalpy at 298.15 K (kcal/mol): -1566.796474159
Atomization free energy at 298.15 K (kcal/mol): -1448.216098429