Molecule SMILES: CNC(=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.38696, 1.03528, 0.85402
Dipole moment mu (Debye): 4.4891
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1328.6968
Zero-point vibrational energy (Hartree): 0.137871
Internal energy at 0 K (Hartree): -418.0775
Internal energy at 298.15 K (Hartree): -418.068875
Enthalpy at 298.15 K (Hartree): -418.067931
Free energy at 298.15 K (Hartree): -418.11145
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1733.420193947
Atomization energy at 298.15 K (kcal/mol): -1743.117090524
Atomization enthalpy at 298.15 K (kcal/mol): -1752.600006532
Atomization free energy at 298.15 K (kcal/mol): -1618.223974254