Molecule SMILES: COCCC(C)CC#C
Rotational constants A, B, C (GHz): 5.53032, 0.54341, 0.51862
Dipole moment mu (Debye): 1.0804
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 2156.2702
Zero-point vibrational energy (Hartree): 0.202158
Internal energy at 0 K (Hartree): -388.25264
Internal energy at 298.15 K (Hartree): -388.241208
Enthalpy at 298.15 K (Hartree): -388.240264
Free energy at 298.15 K (Hartree): -388.290117
Heat capacity at 298.15 K (cal/mol K): 40.33
Atomization energy at 0 K (kcal/mol): -2139.845223067
Atomization energy at 298.15 K (kcal/mol): -2153.113273363
Atomization enthalpy at 298.15 K (kcal/mol): -2166.154165401
Atomization free energy at 298.15 K (kcal/mol): -1987.3655561391