Molecule SMILES: CC1(CNCC1=O)C#N
Rotational constants A, B, C (GHz): 1.99275, 1.65516, 1.40037
Dipole moment mu (Debye): 3.2814
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1038.4137
Zero-point vibrational energy (Hartree): 0.136325
Internal energy at 0 K (Hartree): -418.039901
Internal energy at 298.15 K (Hartree): -418.031224
Enthalpy at 298.15 K (Hartree): -418.030279
Free energy at 298.15 K (Hartree): -418.073305
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1709.826483056
Atomization energy at 298.15 K (kcal/mol): -1719.4907491651
Atomization enthalpy at 298.15 K (kcal/mol): -1728.973037664
Atomization free energy at 298.15 K (kcal/mol): -1594.287643449