Molecule SMILES: CC(O)(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.21951, 1.33727, 1.01135
Dipole moment mu (Debye): 2.7301
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1223.16
Zero-point vibrational energy (Hartree): 0.157493
Internal energy at 0 K (Hartree): -456.345744
Internal energy at 298.15 K (Hartree): -456.335301
Enthalpy at 298.15 K (Hartree): -456.334357
Free energy at 298.15 K (Hartree): -456.380621
Heat capacity at 298.15 K (cal/mol K): 38.341
Atomization energy at 0 K (kcal/mol): -1764.7272454661
Atomization energy at 298.15 K (kcal/mol): -1775.0598086601
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7287166781
Atomization free energy at 298.15 K (kcal/mol): -1636.4857411721