Molecule SMILES: C(CNC=O)C(=O)N
Rotational constants A, B, C (GHz): 4.72354, 0.97616, 0.85159
Dipole moment mu (Debye): 2.0381
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1287.8394
Zero-point vibrational energy (Hartree): 0.129928
Internal energy at 0 K (Hartree): -417.120882
Internal energy at 298.15 K (Hartree): -417.111618
Enthalpy at 298.15 K (Hartree): -417.110673
Free energy at 298.15 K (Hartree): -417.156457
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1527.81498757
Atomization energy at 298.15 K (kcal/mol): -1536.221098134
Atomization enthalpy at 298.15 K (kcal/mol): -1545.111018137
Atomization free energy at 298.15 K (kcal/mol): -1422.509564735