Molecule SMILES: CC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 4.95793, 0.86788, 0.76306
Dipole moment mu (Debye): 2.1667
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1410.4076
Zero-point vibrational energy (Hartree): 0.10351
Internal energy at 0 K (Hartree): -345.360142
Internal energy at 298.15 K (Hartree): -345.351222
Enthalpy at 298.15 K (Hartree): -345.350278
Free energy at 298.15 K (Hartree): -345.394422
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1485.013226189
Atomization energy at 298.15 K (kcal/mol): -1491.859976888
Atomization enthalpy at 298.15 K (kcal/mol): -1499.56453239
Atomization free energy at 298.15 K (kcal/mol): -1393.138378481