Molecule SMILES: C#CCCOC1CCC1
Rotational constants A, B, C (GHz): 6.40517, 0.59341, 0.56389
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1970.5318
Zero-point vibrational energy (Hartree): 0.180781
Internal energy at 0 K (Hartree): -387.039966
Internal energy at 298.15 K (Hartree): -387.030131
Enthalpy at 298.15 K (Hartree): -387.029187
Free energy at 298.15 K (Hartree): -387.075977
Heat capacity at 298.15 K (cal/mol K): 35.621
Atomization energy at 0 K (kcal/mol): -2006.732993915
Atomization energy at 298.15 K (kcal/mol): -2019.226070596
Atomization enthalpy at 298.15 K (kcal/mol): -2031.080970624
Atomization free energy at 298.15 K (kcal/mol): -1866.7043605651