Molecule SMILES: CCC(O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.10309, 1.21195, 0.81027
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1423.7912
Zero-point vibrational energy (Hartree): 0.154565
Internal energy at 0 K (Hartree): -385.816739
Internal energy at 298.15 K (Hartree): -385.806004
Enthalpy at 298.15 K (Hartree): -385.80506
Free energy at 298.15 K (Hartree): -385.85256
Heat capacity at 298.15 K (cal/mol K): 39.05
Atomization energy at 0 K (kcal/mol): -1866.998662286
Atomization energy at 298.15 K (kcal/mol): -1877.149875379
Atomization enthalpy at 298.15 K (kcal/mol): -1887.818783397
Atomization free energy at 298.15 K (kcal/mol): -1740.221763998