Molecule SMILES: CN=C1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 4.68269, 1.00021, 0.90818
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1313.6994
Zero-point vibrational energy (Hartree): 0.146843
Internal energy at 0 K (Hartree): -439.077862
Internal energy at 298.15 K (Hartree): -439.069148
Enthalpy at 298.15 K (Hartree): -439.068204
Free energy at 298.15 K (Hartree): -439.112445
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1745.575670786
Atomization energy at 298.15 K (kcal/mol): -1756.105271806
Atomization enthalpy at 298.15 K (kcal/mol): -1766.181183819
Atomization free energy at 298.15 K (kcal/mol): -1624.143266651