Molecule SMILES: CCC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.4961, 0.87207, 0.83395
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1478.0454
Zero-point vibrational energy (Hartree): 0.156806
Internal energy at 0 K (Hartree): -385.864545
Internal energy at 298.15 K (Hartree): -385.85478
Enthalpy at 298.15 K (Hartree): -385.853836
Free energy at 298.15 K (Hartree): -385.899844
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1896.9973575401
Atomization energy at 298.15 K (kcal/mol): -1907.7572543631
Atomization enthalpy at 298.15 K (kcal/mol): -1918.426162381
Atomization free energy at 298.15 K (kcal/mol): -1769.892899554