Molecule SMILES: C(C(=O)N)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.30471, 0.81746, 0.72752
Dipole moment mu (Debye): 2.5508
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1474.1874
Zero-point vibrational energy (Hartree): 0.111712
Internal energy at 0 K (Hartree): -491.166242
Internal energy at 298.15 K (Hartree): -491.157061
Enthalpy at 298.15 K (Hartree): -491.156117
Free energy at 298.15 K (Hartree): -491.201866
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1516.0975120131
Atomization energy at 298.15 K (kcal/mol): -1523.66715308
Atomization enthalpy at 298.15 K (kcal/mol): -1531.964077078
Atomization free energy at 298.15 K (kcal/mol): -1414.810656814