Molecule SMILES: OC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.41296, 1.28478, 1.13722
Dipole moment mu (Debye): 1.1849
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1034.1281
Zero-point vibrational energy (Hartree): 0.130162
Internal energy at 0 K (Hartree): -346.574733
Internal energy at 298.15 K (Hartree): -346.566996
Enthalpy at 298.15 K (Hartree): -346.566052
Free energy at 298.15 K (Hartree): -346.606863
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1619.328390094
Atomization energy at 298.15 K (kcal/mol): -1628.694589428
Atomization enthalpy at 298.15 K (kcal/mol): -1637.58513694
Atomization free energy at 298.15 K (kcal/mol): -1512.733436264