Molecule SMILES: O=C1CCC1CC#C
Rotational constants A, B, C (GHz): 4.0064, 1.39648, 1.10094
Dipole moment mu (Debye): 2.9729
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1060.5314
Zero-point vibrational energy (Hartree): 0.128394
Internal energy at 0 K (Hartree): -346.578085
Internal energy at 298.15 K (Hartree): -346.569912
Enthalpy at 298.15 K (Hartree): -346.568968
Free energy at 298.15 K (Hartree): -346.611336
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1621.431800262
Atomization energy at 298.15 K (kcal/mol): -1630.5244056721
Atomization enthalpy at 298.15 K (kcal/mol): -1639.414953184
Atomization free energy at 298.15 K (kcal/mol): -1515.540284021