Molecule SMILES: CC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.87399, 1.28968, 1.22214
Dipole moment mu (Debye): 4.3244
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1079.4882
Zero-point vibrational energy (Hartree): 0.140503
Internal energy at 0 K (Hartree): -401.00507
Internal energy at 298.15 K (Hartree): -400.99571
Enthalpy at 298.15 K (Hartree): -400.994766
Free energy at 298.15 K (Hartree): -401.039273
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1603.746086606
Atomization energy at 298.15 K (kcal/mol): -1612.981136559
Atomization enthalpy at 298.15 K (kcal/mol): -1622.4646800761
Atomization free energy at 298.15 K (kcal/mol): -1491.202347456