Molecule SMILES: CC#CC(O)CCC#C
Rotational constants A, B, C (GHz): 3.59131, 0.60963, 0.53961
Dipole moment mu (Debye): 2.1649
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 2029.9023
Zero-point vibrational energy (Hartree): 0.155061
Internal energy at 0 K (Hartree): -385.831539
Internal energy at 298.15 K (Hartree): -385.82034
Enthalpy at 298.15 K (Hartree): -385.819395
Free energy at 298.15 K (Hartree): -385.870141
Heat capacity at 298.15 K (cal/mol K): 38.486
Atomization energy at 0 K (kcal/mol): -1876.2857954861
Atomization energy at 298.15 K (kcal/mol): -1886.145844403
Atomization enthalpy at 298.15 K (kcal/mol): -1896.814124912
Atomization free energy at 298.15 K (kcal/mol): -1751.253999727