Molecule SMILES: C1C(=C(CO1)C#N)CO
Rotational constants A, B, C (GHz): 2.25622, 1.52358, 0.92859
Dipole moment mu (Debye): 3.5458
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1193.0799
Zero-point vibrational energy (Hartree): 0.12395
Internal energy at 0 K (Hartree): -437.895843
Internal energy at 298.15 K (Hartree): -437.886981
Enthalpy at 298.15 K (Hartree): -437.886036
Free energy at 298.15 K (Hartree): -437.930351
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1631.6997300291
Atomization energy at 298.15 K (kcal/mol): -1640.359354229
Atomization enthalpy at 298.15 K (kcal/mol): -1649.248646723
Atomization free energy at 298.15 K (kcal/mol): -1523.591224491