Molecule SMILES: C#CCC1CCO1
Rotational constants A, B, C (GHz): 7.62783, 1.54038, 1.36784
Dipole moment mu (Debye): 2.155
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 875.2963
Zero-point vibrational energy (Hartree): 0.124041
Internal energy at 0 K (Hartree): -308.462923
Internal energy at 298.15 K (Hartree): -308.455681
Enthalpy at 298.15 K (Hartree): -308.454737
Free energy at 298.15 K (Hartree): -308.494682
Heat capacity at 298.15 K (cal/mol K): 25.776
Atomization energy at 0 K (kcal/mol): -1453.014659752
Atomization energy at 298.15 K (kcal/mol): -1461.8022957881
Atomization enthalpy at 298.15 K (kcal/mol): -1470.100474804
Atomization free energy at 298.15 K (kcal/mol): -1355.3140184881