Molecule SMILES: C1CC1(C=O)C#CC#N
Rotational constants A, B, C (GHz): 4.35626, 0.74839, 0.6717
Dipole moment mu (Debye): 3.5452
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1569.7326
Zero-point vibrational energy (Hartree): 0.099486
Internal energy at 0 K (Hartree): -399.536112
Internal energy at 298.15 K (Hartree): -399.527455
Enthalpy at 298.15 K (Hartree): -399.526511
Free energy at 298.15 K (Hartree): -399.570231
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1542.9837626271
Atomization energy at 298.15 K (kcal/mol): -1549.9955481931
Atomization enthalpy at 298.15 K (kcal/mol): -1557.699476186
Atomization free energy at 298.15 K (kcal/mol): -1448.258141532