Molecule SMILES: NC1=CC(=O)NC1CO
Rotational constants A, B, C (GHz): 3.27116, 1.17671, 0.90296
Dipole moment mu (Debye): 5.5082
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1235.6931
Zero-point vibrational energy (Hartree): 0.137638
Internal energy at 0 K (Hartree): -455.193299
Internal energy at 298.15 K (Hartree): -455.184822
Enthalpy at 298.15 K (Hartree): -455.183877
Free energy at 298.15 K (Hartree): -455.226171
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1669.409255875
Atomization energy at 298.15 K (kcal/mol): -1679.198396275
Atomization enthalpy at 298.15 K (kcal/mol): -1688.680684774
Atomization free energy at 298.15 K (kcal/mol): -1553.280557808