Molecule SMILES: C#CC(=O)CCCC#N
Rotational constants A, B, C (GHz): 6.26797, 0.57693, 0.53347
Dipole moment mu (Debye): 5.8942
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1914.8034
Zero-point vibrational energy (Hartree): 0.121342
Internal energy at 0 K (Hartree): -400.745971
Internal energy at 298.15 K (Hartree): -400.736153
Enthalpy at 298.15 K (Hartree): -400.735208
Free energy at 298.15 K (Hartree): -400.782293
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1674.3295539441
Atomization energy at 298.15 K (kcal/mol): -1682.3899070491
Atomization enthalpy at 298.15 K (kcal/mol): -1691.279199543
Atomization free energy at 298.15 K (kcal/mol): -1567.6153734041