Molecule SMILES: OC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.81929, 1.30012, 1.11803
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1053.2856
Zero-point vibrational energy (Hartree): 0.130217
Internal energy at 0 K (Hartree): -346.586368
Internal energy at 298.15 K (Hartree): -346.578545
Enthalpy at 298.15 K (Hartree): -346.577601
Free energy at 298.15 K (Hartree): -346.618589
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1626.629457309
Atomization energy at 298.15 K (kcal/mol): -1635.9416908691
Atomization enthalpy at 298.15 K (kcal/mol): -1644.832238381
Atomization free energy at 298.15 K (kcal/mol): -1520.091606798