Molecule SMILES: CC(O)CCC#CC#C
Rotational constants A, B, C (GHz): 5.91949, 0.48952, 0.46853
Dipole moment mu (Debye): 1.7985
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2286.1401
Zero-point vibrational energy (Hartree): 0.155693
Internal energy at 0 K (Hartree): -385.843476
Internal energy at 298.15 K (Hartree): -385.832856
Enthalpy at 298.15 K (Hartree): -385.831911
Free energy at 298.15 K (Hartree): -385.879873
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -1883.7763704191
Atomization energy at 298.15 K (kcal/mol): -1893.999747047
Atomization enthalpy at 298.15 K (kcal/mol): -1904.668027556
Atomization free energy at 298.15 K (kcal/mol): -1757.360917315