Molecule SMILES: OC(C=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.69417, 0.90003, 0.86796
Dipole moment mu (Debye): 2.5469
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1371.9931
Zero-point vibrational energy (Hartree): 0.145894
Internal energy at 0 K (Hartree): -476.191356
Internal energy at 298.15 K (Hartree): -476.182013
Enthalpy at 298.15 K (Hartree): -476.181069
Free energy at 298.15 K (Hartree): -476.226229
Heat capacity at 298.15 K (cal/mol K): 33.741
Atomization energy at 0 K (kcal/mol): -1680.1183244691
Atomization energy at 298.15 K (kcal/mol): -1690.252594819
Atomization enthalpy at 298.15 K (kcal/mol): -1700.328506832
Atomization free energy at 298.15 K (kcal/mol): -1558.611874272