Molecule SMILES: CC#CC1CCCC1=O
Rotational constants A, B, C (GHz): 2.52205, 1.07046, 0.90234
Dipole moment mu (Debye): 2.7604
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1395.62
Zero-point vibrational energy (Hartree): 0.158468
Internal energy at 0 K (Hartree): -385.904581
Internal energy at 298.15 K (Hartree): -385.895087
Enthalpy at 298.15 K (Hartree): -385.894143
Free energy at 298.15 K (Hartree): -385.941392
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1922.1203078641
Atomization energy at 298.15 K (kcal/mol): -1933.0502596261
Atomization enthalpy at 298.15 K (kcal/mol): -1943.719167644
Atomization free energy at 298.15 K (kcal/mol): -1795.9646434861