Molecule SMILES: O=CC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.08133, 1.32053, 0.8513
Dipole moment mu (Debye): 2.3814
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1349.3974
Zero-point vibrational energy (Hartree): 0.156933
Internal energy at 0 K (Hartree): -385.852509
Internal energy at 298.15 K (Hartree): -385.843005
Enthalpy at 298.15 K (Hartree): -385.842061
Free energy at 298.15 K (Hartree): -385.887874
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1889.444659216
Atomization energy at 298.15 K (kcal/mol): -1900.3683358881
Atomization enthalpy at 298.15 K (kcal/mol): -1911.037243906
Atomization free energy at 298.15 K (kcal/mol): -1762.3816168241