Molecule SMILES: CCOC1CCC1C#C
Rotational constants A, B, C (GHz): 2.46519, 1.08992, 0.83547
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1458.9829
Zero-point vibrational energy (Hartree): 0.180325
Internal energy at 0 K (Hartree): -387.040485
Internal energy at 298.15 K (Hartree): -387.030535
Enthalpy at 298.15 K (Hartree): -387.029591
Free energy at 298.15 K (Hartree): -387.075985
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -2007.058671086
Atomization energy at 298.15 K (kcal/mol): -2019.479584232
Atomization enthalpy at 298.15 K (kcal/mol): -2031.33448426
Atomization free energy at 298.15 K (kcal/mol): -1866.709380637