Molecule SMILES: CC#CCCCOC=O
Rotational constants A, B, C (GHz): 5.44951, 0.44403, 0.42163
Dipole moment mu (Debye): 4.122
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 2506.6459
Zero-point vibrational energy (Hartree): 0.156091
Internal energy at 0 K (Hartree): -423.028324
Internal energy at 298.15 K (Hartree): -423.017344
Enthalpy at 298.15 K (Hartree): -423.0164
Free energy at 298.15 K (Hartree): -423.068306
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1863.0943012881
Atomization energy at 298.15 K (kcal/mol): -1873.0911471671
Atomization enthalpy at 298.15 K (kcal/mol): -1883.760055185
Atomization free energy at 298.15 K (kcal/mol): -1738.6724442771