Molecule SMILES: CC1(CO1)C#CCC#N
Rotational constants A, B, C (GHz): 3.99515, 0.66575, 0.64061
Dipole moment mu (Debye): 2.7539
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1743.1366
Zero-point vibrational energy (Hartree): 0.121828
Internal energy at 0 K (Hartree): -400.710403
Internal energy at 298.15 K (Hartree): -400.700904
Enthalpy at 298.15 K (Hartree): -400.69996
Free energy at 298.15 K (Hartree): -400.746831
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1652.0103138321
Atomization energy at 298.15 K (kcal/mol): -1660.270842308
Atomization enthalpy at 298.15 K (kcal/mol): -1669.160762311
Atomization free energy at 298.15 K (kcal/mol): -1545.362649246