Molecule SMILES: CNC(=O)c1ncon1
Rotational constants A, B, C (GHz): 4.5943, 1.0638, 0.86853
Dipole moment mu (Debye): 2.764
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1255.3874
Zero-point vibrational energy (Hartree): 0.101608
Internal energy at 0 K (Hartree): -470.029023
Internal energy at 298.15 K (Hartree): -470.020823
Enthalpy at 298.15 K (Hartree): -470.019879
Free energy at 298.15 K (Hartree): -470.063289
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1418.063035961
Atomization energy at 298.15 K (kcal/mol): -1425.3597106131
Atomization enthalpy at 298.15 K (kcal/mol): -1433.063638606
Atomization free energy at 298.15 K (kcal/mol): -1322.557421179