Molecule SMILES: CC(C)(CCCO)C#C
Rotational constants A, B, C (GHz): 3.16478, 0.70462, 0.66623
Dipole moment mu (Debye): 1.1305
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1788.5835
Zero-point vibrational energy (Hartree): 0.202105
Internal energy at 0 K (Hartree): -388.258692
Internal energy at 298.15 K (Hartree): -388.247202
Enthalpy at 298.15 K (Hartree): -388.246258
Free energy at 298.15 K (Hartree): -388.295466
Heat capacity at 298.15 K (cal/mol K): 41.861
Atomization energy at 0 K (kcal/mol): -2143.6429075351
Atomization energy at 298.15 K (kcal/mol): -2156.8745623091
Atomization enthalpy at 298.15 K (kcal/mol): -2169.915454347
Atomization free energy at 298.15 K (kcal/mol): -1990.72210178