Molecule SMILES: CCC1C(O)C1C#C
Rotational constants A, B, C (GHz): 3.062, 1.47292, 1.31211
Dipole moment mu (Debye): 1.0579
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1036.3497
Zero-point vibrational energy (Hartree): 0.151346
Internal energy at 0 K (Hartree): -347.757742
Internal energy at 298.15 K (Hartree): -347.74862
Enthalpy at 298.15 K (Hartree): -347.747676
Free energy at 298.15 K (Hartree): -347.791473
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1733.825564761
Atomization energy at 298.15 K (kcal/mol): -1744.0997696181
Atomization enthalpy at 298.15 K (kcal/mol): -1754.17630914
Atomization free energy at 298.15 K (kcal/mol): -1614.864291068