Molecule SMILES: CC(C)CCC(=O)C#C
Rotational constants A, B, C (GHz): 3.76227, 0.67448, 0.59844
Dipole moment mu (Debye): 2.7168
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1880.5607
Zero-point vibrational energy (Hartree): 0.178502
Internal energy at 0 K (Hartree): -387.082126
Internal energy at 298.15 K (Hartree): -387.071232
Enthalpy at 298.15 K (Hartree): -387.070288
Free energy at 298.15 K (Hartree): -387.11915
Heat capacity at 298.15 K (cal/mol K): 38.786
Atomization energy at 0 K (kcal/mol): -2033.1887733551
Atomization energy at 298.15 K (kcal/mol): -2045.0173180051
Atomization enthalpy at 298.15 K (kcal/mol): -2056.872218033
Atomization free energy at 298.15 K (kcal/mol): -1893.7958066221