Molecule SMILES: CNC(=O)n1cccc1
Rotational constants A, B, C (GHz): 4.47186, 1.08051, 0.88265
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1290.2073
Zero-point vibrational energy (Hartree): 0.137423
Internal energy at 0 K (Hartree): -418.078303
Internal energy at 298.15 K (Hartree): -418.069699
Enthalpy at 298.15 K (Hartree): -418.068755
Free energy at 298.15 K (Hartree): -418.112555
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1733.924083674
Atomization energy at 298.15 K (kcal/mol): -1743.63415794
Atomization enthalpy at 298.15 K (kcal/mol): -1753.117073948
Atomization free energy at 298.15 K (kcal/mol): -1618.917371699