Molecule SMILES: CCC(C)OCC#CC
Rotational constants A, B, C (GHz): 2.87338, 0.65668, 0.56288
Dipole moment mu (Debye): 0.763
Isotropic polarizability alpha (Bohr^3): 92.64
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 2073.7559
Zero-point vibrational energy (Hartree): 0.201636
Internal energy at 0 K (Hartree): -388.267209
Internal energy at 298.15 K (Hartree): -388.255258
Enthalpy at 298.15 K (Hartree): -388.254314
Free energy at 298.15 K (Hartree): -388.306699
Heat capacity at 298.15 K (cal/mol K): 40.778
Atomization energy at 0 K (kcal/mol): -2148.987401688
Atomization energy at 298.15 K (kcal/mol): -2161.9297748131
Atomization enthalpy at 298.15 K (kcal/mol): -2174.970666851
Atomization free energy at 298.15 K (kcal/mol): -1997.770910377