Molecule SMILES: COCC(C)CCC#C
Rotational constants A, B, C (GHz): 4.72078, 0.55955, 0.51895
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 2141.7532
Zero-point vibrational energy (Hartree): 0.202214
Internal energy at 0 K (Hartree): -388.253082
Internal energy at 298.15 K (Hartree): -388.241633
Enthalpy at 298.15 K (Hartree): -388.240689
Free energy at 298.15 K (Hartree): -388.290617
Heat capacity at 298.15 K (cal/mol K): 40.337
Atomization energy at 0 K (kcal/mol): -2140.1225820451
Atomization energy at 298.15 K (kcal/mol): -2153.3799646881
Atomization enthalpy at 298.15 K (kcal/mol): -2166.420856726
Atomization free energy at 298.15 K (kcal/mol): -1987.6793106391