Molecule SMILES: CC(CC#N)C(O)CO
Rotational constants A, B, C (GHz): 4.0273, 0.72342, 0.69864
Dipole moment mu (Debye): 2.6238
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1630.4008
Zero-point vibrational energy (Hartree): 0.169171
Internal energy at 0 K (Hartree): -440.297458
Internal energy at 298.15 K (Hartree): -440.287005
Enthalpy at 298.15 K (Hartree): -440.286061
Free energy at 298.15 K (Hartree): -440.333388
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1883.0315172361
Atomization energy at 298.15 K (kcal/mol): -1894.2469855931
Atomization enthalpy at 298.15 K (kcal/mol): -1905.5088896161
Atomization free energy at 298.15 K (kcal/mol): -1749.0734059521