Molecule SMILES: CN=C1CC(CO)CO1
Rotational constants A, B, C (GHz): 3.7093, 0.9071, 0.87142
Dipole moment mu (Debye): 2.2855
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1426.1584
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -440.299017
Internal energy at 298.15 K (Hartree): -440.289343
Enthalpy at 298.15 K (Hartree): -440.288398
Free energy at 298.15 K (Hartree): -440.334835
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -1884.009803767
Atomization energy at 298.15 K (kcal/mol): -1895.714101635
Atomization enthalpy at 298.15 K (kcal/mol): -1906.975378149
Atomization free energy at 298.15 K (kcal/mol): -1749.981411475