Molecule SMILES: C#CCCC12CC1CO2
Rotational constants A, B, C (GHz): 5.06517, 0.78395, 0.74594
Dipole moment mu (Debye): 1.8549
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1543.45
Zero-point vibrational energy (Hartree): 0.157607
Internal energy at 0 K (Hartree): -385.814527
Internal energy at 298.15 K (Hartree): -385.805605
Enthalpy at 298.15 K (Hartree): -385.804661
Free energy at 298.15 K (Hartree): -385.848849
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1865.6106123781
Atomization energy at 298.15 K (kcal/mol): -1876.8994992881
Atomization enthalpy at 298.15 K (kcal/mol): -1887.568407306
Atomization free energy at 298.15 K (kcal/mol): -1737.893078099