Molecule SMILES: CC#CC(O)C#C
Rotational constants A, B, C (GHz): 4.77468, 1.42045, 1.14772
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1005.2562
Zero-point vibrational energy (Hartree): 0.098387
Internal energy at 0 K (Hartree): -307.24543
Internal energy at 298.15 K (Hartree): -307.23695
Enthalpy at 298.15 K (Hartree): -307.236006
Free energy at 298.15 K (Hartree): -307.279618
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1316.878464729
Atomization energy at 298.15 K (kcal/mol): -1323.112139135
Atomization enthalpy at 298.15 K (kcal/mol): -1330.224326141
Atomization free energy at 298.15 K (kcal/mol): -1234.0730045981