Molecule SMILES: CCC#CC(O)CC#N
Rotational constants A, B, C (GHz): 5.04312, 0.56496, 0.53472
Dipole moment mu (Debye): 5.9267
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2052.2914
Zero-point vibrational energy (Hartree): 0.145179
Internal energy at 0 K (Hartree): -401.936705
Internal energy at 298.15 K (Hartree): -401.926077
Enthalpy at 298.15 K (Hartree): -401.925133
Free energy at 298.15 K (Hartree): -401.974387
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -1793.6742356361
Atomization energy at 298.15 K (kcal/mol): -1803.0034119391
Atomization enthalpy at 298.15 K (kcal/mol): -1813.079323952
Atomization free energy at 298.15 K (kcal/mol): -1674.442505564