Molecule SMILES: CCNC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.12754, 0.7667, 0.68052
Dipole moment mu (Debye): 1.065
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1659.6416
Zero-point vibrational energy (Hartree): 0.145036
Internal energy at 0 K (Hartree): -476.262779
Internal energy at 298.15 K (Hartree): -476.252318
Enthalpy at 298.15 K (Hartree): -476.251373
Free energy at 298.15 K (Hartree): -476.299809
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1724.9368997761
Atomization energy at 298.15 K (kcal/mol): -1734.369615064
Atomization enthalpy at 298.15 K (kcal/mol): -1744.444899568
Atomization free energy at 298.15 K (kcal/mol): -1604.783986492