Molecule SMILES: CCCCC#CC=O
Rotational constants A, B, C (GHz): 11.14085, 0.5441, 0.52547
Dipole moment mu (Debye): 4.1844
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2051.1039
Zero-point vibrational energy (Hartree): 0.151061
Internal energy at 0 K (Hartree): -347.794036
Internal energy at 298.15 K (Hartree): -347.784139
Enthalpy at 298.15 K (Hartree): -347.783194
Free energy at 298.15 K (Hartree): -347.831054
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1756.6003764071
Atomization energy at 298.15 K (kcal/mol): -1766.388261789
Atomization enthalpy at 298.15 K (kcal/mol): -1776.464173802
Atomization free energy at 298.15 K (kcal/mol): -1639.7017247971