Molecule SMILES: COCCC(C)C#CC
Rotational constants A, B, C (GHz): 3.79963, 0.54937, 0.49456
Dipole moment mu (Debye): 0.8764
Isotropic polarizability alpha (Bohr^3): 93.12
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 2288.2569
Zero-point vibrational energy (Hartree): 0.202194
Internal energy at 0 K (Hartree): -388.262538
Internal energy at 298.15 K (Hartree): -388.250509
Enthalpy at 298.15 K (Hartree): -388.249565
Free energy at 298.15 K (Hartree): -388.3027
Heat capacity at 298.15 K (cal/mol K): 40.477
Atomization energy at 0 K (kcal/mol): -2146.0563071491
Atomization energy at 298.15 K (kcal/mol): -2158.9497345721
Atomization enthalpy at 298.15 K (kcal/mol): -2171.99062661
Atomization free energy at 298.15 K (kcal/mol): -1995.261501886