Molecule SMILES: CCNC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 4.61457, 0.80717, 0.69723
Dipole moment mu (Debye): 6.3001
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1605.9645
Zero-point vibrational energy (Hartree): 0.160149
Internal energy at 0 K (Hartree): -419.262274
Internal energy at 298.15 K (Hartree): -419.25301
Enthalpy at 298.15 K (Hartree): -419.252066
Free energy at 298.15 K (Hartree): -419.296775
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1849.024921999
Atomization energy at 298.15 K (kcal/mol): -1860.0979458131
Atomization enthalpy at 298.15 K (kcal/mol): -1870.766853831
Atomization free energy at 298.15 K (kcal/mol): -1720.8034979931