Molecule SMILES: C1CC(C1)(C#CC#N)O
Rotational constants A, B, C (GHz): 3.55701, 0.82092, 0.74662
Dipole moment mu (Debye): 4.2838
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1505.5403
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -400.722513
Internal energy at 298.15 K (Hartree): -400.713726
Enthalpy at 298.15 K (Hartree): -400.712782
Free energy at 298.15 K (Hartree): -400.756514
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1659.6094478221
Atomization energy at 298.15 K (kcal/mol): -1668.3167627061
Atomization enthalpy at 298.15 K (kcal/mol): -1677.206682709
Atomization free energy at 298.15 K (kcal/mol): -1551.438818893