Molecule SMILES: CC(O)C(C)C(C)C#C
Rotational constants A, B, C (GHz): 2.10816, 1.05514, 1.02333
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1405.8367
Zero-point vibrational energy (Hartree): 0.201881
Internal energy at 0 K (Hartree): -388.265646
Internal energy at 298.15 K (Hartree): -388.254284
Enthalpy at 298.15 K (Hartree): -388.25334
Free energy at 298.15 K (Hartree): -388.301784
Heat capacity at 298.15 K (cal/mol K): 42.121
Atomization energy at 0 K (kcal/mol): -2148.0066051211
Atomization energy at 298.15 K (kcal/mol): -2161.318581047
Atomization enthalpy at 298.15 K (kcal/mol): -2174.359473085
Atomization free energy at 298.15 K (kcal/mol): -1994.686703642