Molecule SMILES: CCC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.92495, 0.82264, 0.696
Dipole moment mu (Debye): 4.3884
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1634.3703
Zero-point vibrational energy (Hartree): 0.121823
Internal energy at 0 K (Hartree): -400.706548
Internal energy at 298.15 K (Hartree): -400.696972
Enthalpy at 298.15 K (Hartree): -400.696027
Free energy at 298.15 K (Hartree): -400.743766
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1649.5912666371
Atomization energy at 298.15 K (kcal/mol): -1657.8034769201
Atomization enthalpy at 298.15 K (kcal/mol): -1666.692769414
Atomization free energy at 298.15 K (kcal/mol): -1543.4393341611