Molecule SMILES: CCC1(CO1)C#CC#N
Rotational constants A, B, C (GHz): 2.92105, 0.86003, 0.71695
Dipole moment mu (Debye): 4.8056
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1543.3129
Zero-point vibrational energy (Hartree): 0.122492
Internal energy at 0 K (Hartree): -400.716642
Internal energy at 298.15 K (Hartree): -400.707416
Enthalpy at 298.15 K (Hartree): -400.706471
Free energy at 298.15 K (Hartree): -400.751414
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1655.925342483
Atomization energy at 298.15 K (kcal/mol): -1664.3571809161
Atomization enthalpy at 298.15 K (kcal/mol): -1673.24647341
Atomization free energy at 298.15 K (kcal/mol): -1548.238522993