Molecule SMILES: C(C(=O)N)NC(=O)C=O
Rotational constants A, B, C (GHz): 4.87978, 0.71288, 0.62441
Dipole moment mu (Debye): 6.1775
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1650.4514
Zero-point vibrational energy (Hartree): 0.110161
Internal energy at 0 K (Hartree): -491.143971
Internal energy at 298.15 K (Hartree): -491.134125
Enthalpy at 298.15 K (Hartree): -491.133181
Free energy at 298.15 K (Hartree): -491.180717
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1502.122259074
Atomization energy at 298.15 K (kcal/mol): -1509.274606656
Atomization enthalpy at 298.15 K (kcal/mol): -1517.571530654
Atomization free energy at 298.15 K (kcal/mol): -1401.539468973