Molecule SMILES: CC#CC(C)CCCO
Rotational constants A, B, C (GHz): 3.82397, 0.52562, 0.47583
Dipole moment mu (Debye): 1.4405
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 2329.6875
Zero-point vibrational energy (Hartree): 0.202585
Internal energy at 0 K (Hartree): -388.270381
Internal energy at 298.15 K (Hartree): -388.258332
Enthalpy at 298.15 K (Hartree): -388.257387
Free energy at 298.15 K (Hartree): -388.310331
Heat capacity at 298.15 K (cal/mol K): 40.974
Atomization energy at 0 K (kcal/mol): -2150.9778602361
Atomization energy at 298.15 K (kcal/mol): -2163.8587374791
Atomization enthalpy at 298.15 K (kcal/mol): -2176.899002008
Atomization free energy at 298.15 K (kcal/mol): -2000.0500230651