Molecule SMILES: C#CCC1OC11CCC1
Rotational constants A, B, C (GHz): 5.09491, 0.82375, 0.7816
Dipole moment mu (Debye): 2.1153
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1496.7049
Zero-point vibrational energy (Hartree): 0.157194
Internal energy at 0 K (Hartree): -385.827563
Internal energy at 298.15 K (Hartree): -385.818547
Enthalpy at 298.15 K (Hartree): -385.817602
Free energy at 298.15 K (Hartree): -385.86194
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1873.790819702
Atomization energy at 298.15 K (kcal/mol): -1885.0207207661
Atomization enthalpy at 298.15 K (kcal/mol): -1895.689001275
Atomization free energy at 298.15 K (kcal/mol): -1746.107798418