Molecule SMILES: CC1(OC=N)C(O)C1O
Rotational constants A, B, C (GHz): 3.10148, 0.99102, 0.94441
Dipole moment mu (Debye): 4.3351
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1312.1997
Zero-point vibrational energy (Hartree): 0.144271
Internal energy at 0 K (Hartree): -476.185206
Internal energy at 298.15 K (Hartree): -476.175229
Enthalpy at 298.15 K (Hartree): -476.174285
Free energy at 298.15 K (Hartree): -476.220189
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1676.259144119
Atomization energy at 298.15 K (kcal/mol): -1685.9955737631
Atomization enthalpy at 298.15 K (kcal/mol): -1696.0714857761
Atomization free energy at 298.15 K (kcal/mol): -1554.8217199121