Molecule SMILES: CCC(=O)CC#C
Rotational constants A, B, C (GHz): 8.67621, 1.30447, 1.15914
Dipole moment mu (Debye): 2.7209
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1004.0902
Zero-point vibrational energy (Hartree): 0.121391
Internal energy at 0 K (Hartree): -308.50722
Internal energy at 298.15 K (Hartree): -308.498741
Enthalpy at 298.15 K (Hartree): -308.497797
Free energy at 298.15 K (Hartree): -308.541286
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1480.811425925
Atomization energy at 298.15 K (kcal/mol): -1488.822833328
Atomization enthalpy at 298.15 K (kcal/mol): -1497.121012344
Atomization free energy at 298.15 K (kcal/mol): -1384.558447924