Molecule SMILES: C(CC(=O)CO)C#N
Rotational constants A, B, C (GHz): 7.9578, 0.78885, 0.72731
Dipole moment mu (Debye): 4.4192
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1441.3174
Zero-point vibrational energy (Hartree): 0.116116
Internal energy at 0 K (Hartree): -399.821987
Internal energy at 298.15 K (Hartree): -399.812786
Enthalpy at 298.15 K (Hartree): -399.811842
Free energy at 298.15 K (Hartree): -399.858049
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1489.202476273
Atomization energy at 298.15 K (kcal/mol): -1496.760194669
Atomization enthalpy at 298.15 K (kcal/mol): -1505.057746176
Atomization free energy at 298.15 K (kcal/mol): -1391.196238126