Molecule SMILES: CNC(=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.59225, 1.043, 0.85455
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1284.0763
Zero-point vibrational energy (Hartree): 0.115121
Internal energy at 0 K (Hartree): -450.164703
Internal energy at 298.15 K (Hartree): -450.156448
Enthalpy at 298.15 K (Hartree): -450.155504
Free energy at 298.15 K (Hartree): -450.198528
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1490.932518586
Atomization energy at 298.15 K (kcal/mol): -1499.083232987
Atomization enthalpy at 298.15 K (kcal/mol): -1507.380156985
Atomization free energy at 298.15 K (kcal/mol): -1388.412608202