Molecule SMILES: CC(O)CC#CCC#C
Rotational constants A, B, C (GHz): 4.91954, 0.53918, 0.50994
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 2157.089
Zero-point vibrational energy (Hartree): 0.155135
Internal energy at 0 K (Hartree): -385.826731
Internal energy at 298.15 K (Hartree): -385.815794
Enthalpy at 298.15 K (Hartree): -385.81485
Free energy at 298.15 K (Hartree): -385.865266
Heat capacity at 298.15 K (cal/mol K): 38.362
Atomization energy at 0 K (kcal/mol): -1873.268732214
Atomization energy at 298.15 K (kcal/mol): -1883.293188489
Atomization enthalpy at 298.15 K (kcal/mol): -1893.962096507
Atomization free energy at 298.15 K (kcal/mol): -1748.194893352