Molecule SMILES: CC(=O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.35334, 1.99113, 1.19855
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 991.0232
Zero-point vibrational energy (Hartree): 0.102069
Internal energy at 0 K (Hartree): -345.344604
Internal energy at 298.15 K (Hartree): -345.335485
Enthalpy at 298.15 K (Hartree): -345.334541
Free energy at 298.15 K (Hartree): -345.379141
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1475.262991347
Atomization energy at 298.15 K (kcal/mol): -1481.984867755
Atomization enthalpy at 298.15 K (kcal/mol): -1489.689423257
Atomization free energy at 298.15 K (kcal/mol): -1383.549413452