Molecule SMILES: CC(O)CNC(=O)CO
Rotational constants A, B, C (GHz): 4.40016, 0.65651, 0.59105
Dipole moment mu (Debye): 4.8579
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1866.4931
Zero-point vibrational energy (Hartree): 0.168949
Internal energy at 0 K (Hartree): -477.453646
Internal energy at 298.15 K (Hartree): -477.443054
Enthalpy at 298.15 K (Hartree): -477.442109
Free energy at 298.15 K (Hartree): -477.490545
Heat capacity at 298.15 K (cal/mol K): 37.514
Atomization energy at 0 K (kcal/mol): -1844.365040165
Atomization energy at 298.15 K (kcal/mol): -1855.4926572621
Atomization enthalpy at 298.15 K (kcal/mol): -1866.7539337761
Atomization free energy at 298.15 K (kcal/mol): -1710.75896143