Molecule SMILES: CC1(O)CC1C#CC#N
Rotational constants A, B, C (GHz): 4.62666, 0.70042, 0.6646
Dipole moment mu (Debye): 6.0724
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1640.902
Zero-point vibrational energy (Hartree): 0.122238
Internal energy at 0 K (Hartree): -400.727088
Internal energy at 298.15 K (Hartree): -400.717799
Enthalpy at 298.15 K (Hartree): -400.716854
Free energy at 298.15 K (Hartree): -400.761444
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1662.480301497
Atomization energy at 298.15 K (kcal/mol): -1670.8726068631
Atomization enthalpy at 298.15 K (kcal/mol): -1679.761899357
Atomization free energy at 298.15 K (kcal/mol): -1554.532438263