Molecule SMILES: CCCC#CC(O)C#C
Rotational constants A, B, C (GHz): 4.14311, 0.54642, 0.50438
Dipole moment mu (Debye): 1.9732
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 2203.0892
Zero-point vibrational energy (Hartree): 0.155551
Internal energy at 0 K (Hartree): -385.82227
Internal energy at 298.15 K (Hartree): -385.811292
Enthalpy at 298.15 K (Hartree): -385.810348
Free energy at 298.15 K (Hartree): -385.861223
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -1870.4694145651
Atomization energy at 298.15 K (kcal/mol): -1880.4681429711
Atomization enthalpy at 298.15 K (kcal/mol): -1891.137050989
Atomization free energy at 298.15 K (kcal/mol): -1745.6578744651