Molecule SMILES: CC(O)C#CCC#C
Rotational constants A, B, C (GHz): 5.46603, 0.74248, 0.72795
Dipole moment mu (Debye): 1.7169
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1569.6125
Zero-point vibrational energy (Hartree): 0.12694
Internal energy at 0 K (Hartree): -346.535585
Internal energy at 298.15 K (Hartree): -346.525959
Enthalpy at 298.15 K (Hartree): -346.525015
Free energy at 298.15 K (Hartree): -346.572427
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1594.7626677621
Atomization energy at 298.15 K (kcal/mol): -1602.943502595
Atomization enthalpy at 298.15 K (kcal/mol): -1611.834050107
Atomization free energy at 298.15 K (kcal/mol): -1491.12453634