Molecule SMILES: C1C(=O)NC1(CO)CO
Rotational constants A, B, C (GHz): 2.71813, 1.15852, 1.03136
Dipole moment mu (Debye): 2.8062
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1208.7674
Zero-point vibrational energy (Hartree): 0.147329
Internal energy at 0 K (Hartree): -476.235359
Internal energy at 298.15 K (Hartree): -476.226428
Enthalpy at 298.15 K (Hartree): -476.225483
Free energy at 298.15 K (Hartree): -476.269091
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1707.7306029961
Atomization energy at 298.15 K (kcal/mol): -1718.1234070541
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1986915581
Atomization free energy at 298.15 K (kcal/mol): -1585.5081650301