Molecule SMILES: CC(C1CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.12008, 1.01088, 0.88621
Dipole moment mu (Debye): 2.3703
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1322.991
Zero-point vibrational energy (Hartree): 0.134507
Internal energy at 0 K (Hartree): -417.996714
Internal energy at 298.15 K (Hartree): -417.98729
Enthalpy at 298.15 K (Hartree): -417.986346
Free energy at 298.15 K (Hartree): -418.032057
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1682.726251873
Atomization energy at 298.15 K (kcal/mol): -1691.921768759
Atomization enthalpy at 298.15 K (kcal/mol): -1701.4046847671
Atomization free energy at 298.15 K (kcal/mol): -1568.404152217