Molecule SMILES: OCC#CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.52969, 0.77629, 0.61417
Dipole moment mu (Debye): 3.8199
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1731.3431
Zero-point vibrational energy (Hartree): 0.107786
Internal energy at 0 K (Hartree): -420.547752
Internal energy at 298.15 K (Hartree): -420.537342
Enthalpy at 298.15 K (Hartree): -420.536397
Free energy at 298.15 K (Hartree): -420.585909
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1562.2162859681
Atomization energy at 298.15 K (kcal/mol): -1569.0166010011
Atomization enthalpy at 298.15 K (kcal/mol): -1577.3128974901
Atomization free energy at 298.15 K (kcal/mol): -1463.3911485761