Molecule SMILES: C#CC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.87127, 1.36092, 0.95623
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1142.7479
Zero-point vibrational energy (Hartree): 0.102744
Internal energy at 0 K (Hartree): -345.334526
Internal energy at 298.15 K (Hartree): -345.325648
Enthalpy at 298.15 K (Hartree): -345.324704
Free energy at 298.15 K (Hartree): -345.368768
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1468.938955645
Atomization energy at 298.15 K (kcal/mol): -1475.812061722
Atomization enthalpy at 298.15 K (kcal/mol): -1483.516617224
Atomization free energy at 298.15 K (kcal/mol): -1377.040262595