Molecule SMILES: C1C(=O)C(N1)(CO)CO
Rotational constants A, B, C (GHz): 2.35442, 1.28547, 1.1977
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1135.1603
Zero-point vibrational energy (Hartree): 0.147304
Internal energy at 0 K (Hartree): -476.203243
Internal energy at 298.15 K (Hartree): -476.194208
Enthalpy at 298.15 K (Hartree): -476.193264
Free energy at 298.15 K (Hartree): -476.23728
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1687.577523952
Atomization energy at 298.15 K (kcal/mol): -1697.905067074
Atomization enthalpy at 298.15 K (kcal/mol): -1707.980979087
Atomization free energy at 298.15 K (kcal/mol): -1565.546476231