Molecule SMILES: CC1(CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.63273, 1.70453, 1.27572
Dipole moment mu (Debye): 4.6008
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 920.9599
Zero-point vibrational energy (Hartree): 0.105852
Internal energy at 0 K (Hartree): -378.711559
Internal energy at 298.15 K (Hartree): -378.703533
Enthalpy at 298.15 K (Hartree): -378.702589
Free energy at 298.15 K (Hartree): -378.744746
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1407.9795938401
Atomization energy at 298.15 K (kcal/mol): -1415.386082567
Atomization enthalpy at 298.15 K (kcal/mol): -1423.090638069
Atomization free energy at 298.15 K (kcal/mol): -1314.802664957