Molecule SMILES: C1C(OC=N1)(CO)CO
Rotational constants A, B, C (GHz): 2.62324, 1.34936, 1.20554
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1098.2346
Zero-point vibrational energy (Hartree): 0.148268
Internal energy at 0 K (Hartree): -476.226451
Internal energy at 298.15 K (Hartree): -476.217871
Enthalpy at 298.15 K (Hartree): -476.216927
Free energy at 298.15 K (Hartree): -476.259922
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1702.1407528241
Atomization energy at 298.15 K (kcal/mol): -1712.753812541
Atomization enthalpy at 298.15 K (kcal/mol): -1722.8297245541
Atomization free energy at 298.15 K (kcal/mol): -1579.754535009