Molecule SMILES: CCCC(COC)C#C
Rotational constants A, B, C (GHz): 2.80051, 0.74441, 0.61588
Dipole moment mu (Debye): 1.3447
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1901.8066
Zero-point vibrational energy (Hartree): 0.202219
Internal energy at 0 K (Hartree): -388.252415
Internal energy at 298.15 K (Hartree): -388.240908
Enthalpy at 298.15 K (Hartree): -388.239964
Free energy at 298.15 K (Hartree): -388.289959
Heat capacity at 298.15 K (cal/mol K): 40.337
Atomization energy at 0 K (kcal/mol): -2139.704033542
Atomization energy at 298.15 K (kcal/mol): -2152.9250206631
Atomization enthalpy at 298.15 K (kcal/mol): -2165.965912701
Atomization free energy at 298.15 K (kcal/mol): -1987.2664097171