Molecule SMILES: O=C1CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.55127, 1.5514, 1.40171
Dipole moment mu (Debye): 2.6372
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 935.9521
Zero-point vibrational energy (Hartree): 0.130019
Internal energy at 0 K (Hartree): -346.606448
Internal energy at 298.15 K (Hartree): -346.598917
Enthalpy at 298.15 K (Hartree): -346.597972
Free energy at 298.15 K (Hartree): -346.638532
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1639.229838029
Atomization energy at 298.15 K (kcal/mol): -1648.725304217
Atomization enthalpy at 298.15 K (kcal/mol): -1657.61522422
Atomization free energy at 298.15 K (kcal/mol): -1532.606018785