Molecule SMILES: C(C(=O)NC(=O)C=O)O
Rotational constants A, B, C (GHz): 5.16071, 0.73504, 0.64601
Dipole moment mu (Debye): 7.6036
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1594.6779
Zero-point vibrational energy (Hartree): 0.096824
Internal energy at 0 K (Hartree): -510.987937
Internal energy at 298.15 K (Hartree): -510.978123
Enthalpy at 298.15 K (Hartree): -510.977179
Free energy at 298.15 K (Hartree): -511.024627
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1416.480458263
Atomization energy at 298.15 K (kcal/mol): -1422.764333389
Atomization enthalpy at 298.15 K (kcal/mol): -1430.468261382
Atomization free energy at 298.15 K (kcal/mol): -1322.6000917911