Molecule SMILES: C(C(=O)N)NC(=O)CO
Rotational constants A, B, C (GHz): 5.13473, 0.67451, 0.60063
Dipole moment mu (Debye): 5.5015
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1752.1088
Zero-point vibrational energy (Hartree): 0.134311
Internal energy at 0 K (Hartree): -492.345738
Internal energy at 298.15 K (Hartree): -492.335472
Enthalpy at 298.15 K (Hartree): -492.334528
Free energy at 298.15 K (Hartree): -492.383102
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -1628.390247563
Atomization energy at 298.15 K (kcal/mol): -1637.056146853
Atomization enthalpy at 298.15 K (kcal/mol): -1646.539062861
Atomization free energy at 298.15 K (kcal/mol): -1514.824296252