Molecule SMILES: CCCOCC(C)C#C
Rotational constants A, B, C (GHz): 4.97758, 0.55845, 0.51924
Dipole moment mu (Debye): 1.0206
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 2181.1946
Zero-point vibrational energy (Hartree): 0.202187
Internal energy at 0 K (Hartree): -388.259402
Internal energy at 298.15 K (Hartree): -388.247929
Enthalpy at 298.15 K (Hartree): -388.246985
Free energy at 298.15 K (Hartree): -388.297074
Heat capacity at 298.15 K (cal/mol K): 40.403
Atomization energy at 0 K (kcal/mol): -2144.0884389251
Atomization energy at 298.15 K (kcal/mol): -2157.330761352
Atomization enthalpy at 298.15 K (kcal/mol): -2170.37165339
Atomization free energy at 298.15 K (kcal/mol): -1991.731136252