Molecule SMILES: CCOCCC(C)C#C
Rotational constants A, B, C (GHz): 4.41491, 0.55352, 0.50803
Dipole moment mu (Debye): 1.4134
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 2213.5066
Zero-point vibrational energy (Hartree): 0.202153
Internal energy at 0 K (Hartree): -388.256812
Internal energy at 298.15 K (Hartree): -388.245327
Enthalpy at 298.15 K (Hartree): -388.244383
Free energy at 298.15 K (Hartree): -388.294629
Heat capacity at 298.15 K (cal/mol K): 40.414
Atomization energy at 0 K (kcal/mol): -2142.4631906151
Atomization energy at 298.15 K (kcal/mol): -2155.697982934
Atomization enthalpy at 298.15 K (kcal/mol): -2168.738874972
Atomization free energy at 298.15 K (kcal/mol): -1990.196876747