Molecule SMILES: C#CC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.71903, 1.78423, 1.22384
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 937.8158
Zero-point vibrational energy (Hartree): 0.106621
Internal energy at 0 K (Hartree): -345.414052
Internal energy at 298.15 K (Hartree): -345.406756
Enthalpy at 298.15 K (Hartree): -345.405812
Free energy at 298.15 K (Hartree): -345.445841
Heat capacity at 298.15 K (cal/mol K): 26.936
Atomization energy at 0 K (kcal/mol): -1518.8422363791
Atomization energy at 298.15 K (kcal/mol): -1526.708061694
Atomization enthalpy at 298.15 K (kcal/mol): -1534.412617196
Atomization free energy at 298.15 K (kcal/mol): -1425.404263752