Molecule SMILES: C(C(CO)NC=O)O
Rotational constants A, B, C (GHz): 3.03091, 1.42516, 1.18597
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1042.7909
Zero-point vibrational energy (Hartree): 0.142216
Internal energy at 0 K (Hartree): -438.154027
Internal energy at 298.15 K (Hartree): -438.145266
Enthalpy at 298.15 K (Hartree): -438.144322
Free energy at 298.15 K (Hartree): -438.187837
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1560.5420919561
Atomization energy at 298.15 K (kcal/mol): -1570.152392291
Atomization enthalpy at 298.15 K (kcal/mol): -1579.635935808
Atomization free energy at 298.15 K (kcal/mol): -1447.495718097