Molecule SMILES: O=C1CCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.43561, 1.00581, 0.86409
Dipole moment mu (Debye): 3.0425
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1296.8507
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -384.693445
Internal energy at 298.15 K (Hartree): -384.685274
Enthalpy at 298.15 K (Hartree): -384.68433
Free energy at 298.15 K (Hartree): -384.726379
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1789.973187554
Atomization energy at 298.15 K (kcal/mol): -1799.9562282351
Atomization enthalpy at 298.15 K (kcal/mol): -1809.439144243
Atomization free energy at 298.15 K (kcal/mol): -1674.755632555