Molecule SMILES: C#CCCC1CCOC1
Rotational constants A, B, C (GHz): 5.49143, 0.66895, 0.62148
Dipole moment mu (Debye): 1.3066
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1781.5968
Zero-point vibrational energy (Hartree): 0.182117
Internal energy at 0 K (Hartree): -387.063907
Internal energy at 298.15 K (Hartree): -387.054248
Enthalpy at 298.15 K (Hartree): -387.053303
Free energy at 298.15 K (Hartree): -387.099926
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -2021.756186884
Atomization energy at 298.15 K (kcal/mol): -2034.3597051491
Atomization enthalpy at 298.15 K (kcal/mol): -2046.213977668
Atomization free energy at 298.15 K (kcal/mol): -1881.7325736061