Molecule SMILES: C1CC(C1)C#CC(=O)N
Rotational constants A, B, C (GHz): 5.03723, 0.62766, 0.59265
Dipole moment mu (Debye): 3.9686
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1875.0036
Zero-point vibrational energy (Hartree): 0.147262
Internal energy at 0 K (Hartree): -401.944943
Internal energy at 298.15 K (Hartree): -401.935237
Enthalpy at 298.15 K (Hartree): -401.934293
Free energy at 298.15 K (Hartree): -401.982253
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1798.843654778
Atomization energy at 298.15 K (kcal/mol): -1808.751394379
Atomization enthalpy at 298.15 K (kcal/mol): -1818.827306392
Atomization free energy at 298.15 K (kcal/mol): -1679.378491358