Molecule SMILES: CN(C=O)c1ccno1
Rotational constants A, B, C (GHz): 4.421, 1.09555, 0.88745
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1222.8707
Zero-point vibrational energy (Hartree): 0.112814
Internal energy at 0 K (Hartree): -453.960085
Internal energy at 298.15 K (Hartree): -453.951931
Enthalpy at 298.15 K (Hartree): -453.950986
Free energy at 298.15 K (Hartree): -453.994042
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1523.4079918631
Atomization energy at 298.15 K (kcal/mol): -1531.622712182
Atomization enthalpy at 298.15 K (kcal/mol): -1539.919008671
Atomization free energy at 298.15 K (kcal/mol): -1421.331102833