Molecule SMILES: CNC(=O)c1ccno1
Rotational constants A, B, C (GHz): 4.43568, 1.06799, 0.86546
Dipole moment mu (Debye): 0.9524
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1275.2652
Zero-point vibrational energy (Hartree): 0.113267
Internal energy at 0 K (Hartree): -453.971905
Internal energy at 298.15 K (Hartree): -453.9636
Enthalpy at 298.15 K (Hartree): -453.962656
Free energy at 298.15 K (Hartree): -454.005816
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1530.8251482431
Atomization energy at 298.15 K (kcal/mol): -1538.945114703
Atomization enthalpy at 298.15 K (kcal/mol): -1547.242038701
Atomization free energy at 298.15 K (kcal/mol): -1428.719393799