Molecule SMILES: CCCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.63178, 0.75447, 0.6104
Dipole moment mu (Debye): 2.3474
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1848.5294
Zero-point vibrational energy (Hartree): 0.178554
Internal energy at 0 K (Hartree): -387.073322
Internal energy at 298.15 K (Hartree): -387.06227
Enthalpy at 298.15 K (Hartree): -387.061326
Free energy at 298.15 K (Hartree): -387.111002
Heat capacity at 298.15 K (cal/mol K): 38.437
Atomization energy at 0 K (kcal/mol): -2027.6641841191
Atomization energy at 298.15 K (kcal/mol): -2039.3935823471
Atomization enthalpy at 298.15 K (kcal/mol): -2051.248482375
Atomization free energy at 298.15 K (kcal/mol): -1888.6828632901